UTEP Faculty Profiles

Main Content

Rajendra R. Zope

Professor
Physics
Computational Science

Office Building: Physical Sciences Building
Office Room: 116
Phone: (915) 747-8742
Email: rzope@utep.edu

Bio

No info available.

Awards and Honors

COS Mentoring Award Spring 2021 (05/01/2021-05/31/2021)

Education

Ph D in Physics, University of Poona (2000)

Publications

How well do one-electron self-interaction-correction methods perform for systems with fractional electrons? Journal of Chemical Physics (2024), Rajendra Zope, Yoh Yamamoto, Tunna Baruah.
Released FLOSIC electronic structure code- Density functional theory without self-interaction (2024), Rajendra Zope.
Use of FLOSIC for understanding anion-solvent interactions. The Journal of chemical physics 159 15 (2023), Mark R. Pederson, Withanage KPK, Z Hooshmand, A I. Johnson, Tunna Baruah, Yoh Yamamoto, Rajendra Zope, D Y. Kao, P B. Shukla, J K. Johnson, J E. Peralta, K A. Jackson.
Use of FLOSIC for understanding anion-solvent interactions Journal of Chemical Physics 159 (2023), Mark R. Pederson, Kushanta Withanage, Zahra Hooshmand, Alexander Johnson, , Tunna Baruah, Yoh Yamamoto, Rajendra Zope, Der-you Kao, Priyanka Shukla, J. K. Johnson, Juan Peralta, Koblar Jackson.
Pressure-Dependent Magnetic Properties of Quasi-2D Cr2Si2Te6 and Mn3Si2Te6 The Journal of Physical Chemistry C 127 21 (2023), Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Rajendra Zope, Tunna Baruah, Yu Liu, , Srinivasa R. Singamaneni.
Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods The Journal of Chemical Physics 158 16 (2023), Peter Ufondu, Po-Hao Chang, Tunna Baruah, Rajendra Zope.
Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods. The Journal of chemical physics 158 16 (2023), P Ufondu, P H. Chang, Tunna Baruah, Rajendra Zope.
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions? The journal of physical chemistry. A 127 7 (2023), P B. Shukla, P Mishra, Tunna Baruah, Rajendra Zope, K A. Jackson, J K. Johnson.
Self-consistent implementation of locally scaled self-interaction-correction method. The Journal of chemical physics 158 6 (2023), Yoh Yamamoto, Tunna Baruah, P H. Chang, S Romero, Rajendra Zope.
How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions? Journal of Physical Chemistry A 127 (2023), Priyanka Shukla, Prakash Mishra, Tunna Baruah, Rajendra Zope, Koblar A. Jackson, J. K. Johnson.
Self-consistent implementation of locally scaled self-interaction-correction method The Journal of Chemical Physics 158 6 (2023), Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra Zope.
Self-consistent implementation of locally scaled self-interaction-correction method The Journal of Chemical Physics 158 6 (2023), Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra Zope.
Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study The Journal of Chemical Physics 158 5 (2023), Selim Romero, Tunna Baruah, Rajendra Zope.
Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study. The Journal of chemical physics 158 5 (2023), S Romero, Tunna Baruah, Rajendra Zope.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods The Journal of Physical Chemistry A 126 12 (2022), Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra Zope.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods. The journal of physical chemistry. A 126 12 (2022), P Mishra, Yoh Yamamoto, P H. Chang, D B. Nguyen, J E. Peralta, Tunna Baruah, Rajendra Zope.
Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods. The Journal of chemical physics 156 1 (2022), P Mishra, Yoh Yamamoto, J K. Johnson, K A. Jackson, Rajendra Zope, Tunna Baruah.
Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods The Journal of Chemical Physics 156 1 (2022), Prakash Mishra, Yoh Yamamoto, J. K. Johnson, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
A hybrid approach to basis set independent Poisson solver for an arbitrary charge distribution arXiv preprint arXiv:2205.11646 (2022), Po-Hao Chang, Zachary Buschmann, Rajendra Zope.
Pressure dependent magnetic properties on bulk CrBr3 single crystals Journal of Alloys and Compounds 911 (2022), Rubyann Olmos, Shamsul Alam, Po-Hao Chang, Kinjal Gandha, Ikenna C. Nlebedim, Andrew Cole, Fazel Tafti, Rajendra Zope, Srinivasa R. Singamaneni.
Self-consistent implementation of locally scaled self-interaction-correction method arXiv preprint arXiv:2211.03931 (2022), Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra Zope.
Spin-state Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe (II) Complexes as Case Study The Journal of Chemical Physics (2022), Selim Romero, Tunna Baruah, Rajendra Zope.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods JOURNAL OF PHYSICAL CHEMISTRY A 126 12 (2022), Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, Duyen B. Nguyen, Juan E. Peralta, Tunna Baruah, Rajendra Zope.
Study of self-interaction-errors in barrier heights using locally scaled and Perdew--Zunger self-interaction methods The Journal of Chemical Physics 156 1 (2022), Prakash Mishra, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, Prakash Mishra, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
Study of self-interaction-errors in barrier heights using locally scaled and Perdew–Zunger self-interaction methods Journal of Chemical Physics 156 (2022), Prakash Mishra, Yoh Yamamoto, J. K. Johnson, Koblar A. Jackson, Rajendra R. Zope, Tunna Baruah.
Magnetic structure, excitations and short-range order in honeycomb Na2Ni2TeO6 Journal of Physics: Condensed Matter 33 37 (2021), Nathan Episcopo, Po-Hao Chang, Thomas W. Heitmann, Kinley Wangmo, James McKamey Guthrie, Magdalena Fitta, Ryan A. Klein, Narayan Poudel, Krzysztof Gofryk, Rajendra Zope, Craig M. Brown, Harikrishnan Nair.
How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? Physical chemistry chemical physics : PCCP 23 34 (2021), S Akter, J A. Vargas, K Sharkas, J E. Peralta, K A. Jackson, Tunna Baruah, Rajendra Zope.
Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method. The Journal of chemical physics 155 6 (2021), C M. Diaz, Luis Basurto, S Adhikari, Yoh Yamamoto, A Ruzsinszky, Tunna Baruah, Rajendra Zope.
Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method The Journal of Chemical Physics 155 6 (2021), Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, Rajendra Zope.
Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method The Journal of Chemical Physics 155 6 (2021), Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, Rajendra Zope.
Magnetic structure, excitations and short-range order in honeycomb Na(2)Ni(2)TeO(6). Journal of physics. Condensed matter : an Institute of Physics journal 33 37 (2021), N Episcopo, P H. Chang, T W. Heitmann, K Wangmo, J McKamey Guthrie, M Fitta, R A. Klein, N Poudel, K Gofryk, Rajendra Zope, C M. Brown, Harikrishnan Nair.
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations The Journal of Chemical Physics 154 11 (2021), Sharmin Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations The Journal of Chemical Physics 154 11 (2021), Sharmin Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations. The Journal of chemical physics 154 11 (2021), S Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction. The Journal of chemical physics 154 9 (2021), P Bhattarai, B Santra, K Wagle, Yoh Yamamoto, Rajendra Zope, A Ruzsinszky, K A. Jackson, J P. Perdew.
Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction The Journal of Chemical Physics 154 9 (2021), Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra Zope, Adrienn Ruzsinszky, Koblar A. Jackson, John P. Perdew.
Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction The Journal of Chemical Physics 154 9 (2021), Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra Zope, Adrienn Ruzsinszky, Koblar A. Jackson, John P. Perdew.
Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals. The Journal of chemical physics 154 8 (2021), C M. Diaz, P Suryanarayana, Qianying Xu, Tunna Baruah, J E. Pask, Rajendra Zope.
Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals The Journal of Chemical Physics 154 8 (2021), Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E. Pask, Rajendra Zope.
Density-related properties from self-interaction corrected density functional theory calculations The Journal of Chemical Physics 154 2 (2021), Kushantha P. Withanage, Puskar Bhattarai, Juan E. Peralta, Rajendra Zope, Tunna Baruah, John P. Perdew, Koblar A. Jackson.
Density-related properties from self-interaction corrected density functional theory calculations. The Journal of chemical physics 154 2 (2021), Withanage KPK, P Bhattarai, J E. Peralta, Rajendra Zope, Tunna Baruah, J P. Perdew, K A. Jackson.
Density-related properties from self-interaction corrected density functional theory calculations JOURNAL OF CHEMICAL PHYSICS 154 2 (2021), Withanage, Kushantha P. K., Puskar Bhattarai, Juan E. Peralta, Rajendra Zope, Tunna Baruah, John P. Perdew, Koblar A. Jackson.
Fermi-Lowdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation PHYSICAL REVIEW A 103 4 (2021), Carlos M. Diaz, Tunna Baruah, Rajendra Zope.
How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23 34 (2021), Sharmin Akter, Jorge A. Vargas, Kamal Sharkas, Juan E. Peralta, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Lowdin orbitals JOURNAL OF CHEMICAL PHYSICS 154 8 (2021), Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John E. Pask, Rajendra Zope.
Local self-interaction correction method with a simple scaling factor Physical Chemistry Chemical Physics 23 3 (2021), Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
Local self-interaction correction method with a simple scaling factor PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23 3 (2021), Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method JOURNAL OF CHEMICAL PHYSICS 155 6 (2021), Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, Rajendra Zope.
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations JOURNAL OF CHEMICAL PHYSICS 154 11 (2021), Sharmin Akter, Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods. The Journal of chemical physics 153 16 (2020), S Akter, Yoh Yamamoto, C M. Diaz, K A. Jackson, Rajendra Zope, Tunna Baruah.
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods The Journal of Chemical Physics 153 16 (2020), Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled self-interaction corrected methods The Journal of Chemical Physics 153 16 (2020), Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA. Physical chemistry chemical physics : PCCP 22 32 (2020), Yoh Yamamoto, A Salcedo, C M. Diaz, Md Asif Ul Alam, Tunna Baruah, Rajendra Zope.
Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA Physical Chemistry Chemical Physics 22 32 (2020), Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz, Md Shamsul Alam, Tunna Baruah, Rajendra Zope.
Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA Physical Chemistry Chemical Physics 22 32 (2020), Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz, Md S. Alam, Tunna Baruah, Rajendra Zope.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation. The Journal of chemical physics 152 21 (2020), P Bhattarai, K Wagle, C Shahi, Yoh Yamamoto, S Romero, B Santra, Rajendra Zope, J E. Peralta, K A. Jackson, J P. Perdew.
A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation The Journal of Chemical Physics 152 21 (2020), Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Biswajit Santra, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson, John P. Perdew.
A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation The Journal of Chemical Physics 152 21 (2020), Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Biswajit Santra, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson, John P. Perdew.
Self-interaction error overbinds water clusters but cancels in structural energy differences Proceedings of the National Academy of Sciences 117 21 (2020), Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, Juan E. Peralta.
Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America 117 21 (2020), K Sharkas, K Wagle, B Santra, S Akter, Rajendra Zope, Tunna Baruah, K A. Jackson, J P. Perdew, J E. Peralta.
Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions. The Journal of chemical physics 152 17 (2020), Yoh Yamamoto, S Romero, Tunna Baruah, Rajendra Zope.
Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions The Journal of Chemical Physics 152 17 (2020), Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra Zope.
Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions The Journal of Chemical Physics 152 17 (2020), Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra Zope.
Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions The Journal of Chemical Physics 152 17 (2020), Yoh Yamamoto, Romero Selim, Tunna Baruah, Rajendra Zope.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correctio The Journal of Chemical Physics (2020), Rajendra Zope, Tunna Baruah.
Importance of self-interaction-error removal in density functional calculations on water cluster anions. Physical chemistry chemical physics : PCCP 22 7 (2020), J Vargas, P Ufondu, Tunna Baruah, Yoh Yamamoto, K A. Jackson, Rajendra Zope.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation JOURNAL OF CHEMICAL PHYSICS 152 21 (2020), Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Biswajit Santra, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson, John P. Perdew.
Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 32 (2020), Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz, Md S. Alam, Tunna Baruah, Rajendra Zope.
Importance of self-interaction-error removal in density functional calculations on water cluster anions PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22 7 (2020), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
Importance of self-interaction-error removal in density functional calculations on water cluster anions Physical Chemistry Chemical Physics 22 7 (2020), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions JOURNAL OF CHEMICAL PHYSICS 152 17 (2020), Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra Zope.
Magnetism in Honeycomb Na2Ni2TeO6 with Chiral Layers of Na Materials Research Society Spring Meeting Abstracts (2020), Nathan Episcopo, Kinley Wangmo, Narayan Poudel, Krzysztof Gofryk, Po-Hao Chang, Rajendra Zope, Ryan Klein, Craig Brown, Thomas Heitmann, Harikrishnan Nair.
Magnetism in Honeycomb Na2Ni2TeO6 with Chiral Layers of Na American Conference on Neutron Scattering meeting abstracts (2020), Nathan Episcopo, Kinley Wangmo, Narayan Poudel, Krzysztof Gofryk, Magdalena Fitta, Po-Hao Chang, Rajendra Zope, Ryan Klein, Craig Brown, Thomas Heitmann, Harikrishnan Nair.
Self-interaction error overbinds water clusters but cancels in structural energy differences PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 117 21 (2020), Kamal Sharkasa, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, Juan E. Peralta.
Self-interaction error overbinds water clusters but cancels in structural energy differences PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 117 21 (2020), Kamal Sharkasa, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, Juan E. Peralta.
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods JOURNAL OF CHEMICAL PHYSICS 153 16 (2020), Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz, Koblar A. Jackson, Rajendra Zope, Tunna Baruah.
Importance of self-interaction-error removal in density functional calculations on water cluster anions Physical Chemistry Chemical Physics (2019), Rajendra Zope, Tunna Baruah.
Importance of self-interaction-error removal in density functional calculations on water cluster anions Physical Chemistry Chemical Physic 22 7 (2019), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction The Journal of Chemical Physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction The Journal of Chemical Physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of chemical physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, C M. Diaz, Tunna Baruah, J E. Peralta, K A. Jackson, B Santra, J P. Perdew.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction The Journal of Chemical Physics 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory The Journal of Chemical Physics 151 17 (2019), Alexander I. Johnson, Kushantha P. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory The Journal of Chemical Physics 151 17 (2019), Alexander I. Johnson, Kushantha P. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. The Journal of chemical physics 151 17 (2019), A I. Johnson, Withanage KPK, K Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, J E. Peralta, K A. Jackson.
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional The Journal of Chemical Physics 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional The Journal of Chemical Physics 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional The Journal of Chemical Physics 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of chemical physics 150 17 (2019), C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, K A. Jackson, J E. Peralta, K Trepte, S Lehtola, N K. Nepal, H Myneni, B Neupane, S Adhikari, A Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, J P. Perdew.
Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of computational chemistry 40 6 (2019), K Trepte, S Schwalbe, T Hahn, J Kortus, D Y. Kao, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Withanage KPK, J E. Peralta, K A. Jackson.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction JOURNAL OF CHEMICAL PHYSICS 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction JOURNAL OF CHEMICAL PHYSICS 151 21 (2019), Rajendra Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew.
Analytic atomic gradients in the fermi-lowdin orbital self-interaction correction JOURNAL OF COMPUTATIONAL CHEMISTRY 40 6 (2019), Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Withanage, Kushantha P. K., Juan E. Peralta, Koblar A. Jackson.
Analytic atomic gradients in the fermi-lowdin orbital self-interaction correction JOURNAL OF COMPUTATIONAL CHEMISTRY 40 6 (2019), Kai Trepte, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Der-You Kao, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Withanage, Kushantha P. K., Juan E. Peralta, Koblar A. Jackson.
Antiferromagnetism and the emergence of frustration in the sawtooth lattice chalcogenide olivines Mn2SiS4- xSex (x= 0--4) Physical Review B 99 18 (2019), Hariharan Nhalil, Raju Baral, Bethuel O. Khamala, Adrian Cosio, Srinivasa R. Singamaneni, Magdalena Fitta, Daniel Antonio, Krzysztof Gofryk, Rajendra Zope, Tunna Baruah, Bayram Saparov, Harikrishnan S. Nair.
Evolution of the spin-flop antiferromagnetic transition and the emergence of frustration in saw-tooth lattice Mn2SiS4-xSex (x = 0 - 4) chalcogenides Bulletin of the American Physical Society (2019), Hariharan Nhalil, Raju Baral, Bethuel O. Khamala, Adrian Cosio, Srinivasa R. Singamaneni, Magdalena Fitta, Daniel Antonio, Krzysztof Gofryk, Rajendra Zope, Tunna Baruah, Bayram Saparov, Harikrishnan S. Nair.
Fermi-Lowdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional JOURNAL OF CHEMICAL PHYSICS 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
Fermi-Lowdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional JOURNAL OF CHEMICAL PHYSICS 151 15 (2019), Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra Zope.
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functiona J. Chem. Phys. 151, 154105 (2019) (2019), Rajendra Zope, Tunna Baruah.
Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Lowdin self-interaction correction PHYSICAL REVIEW A 100 1 (2019), Withanage, Kushantha P. K., Sharmin Akter, Chandra Shahi, Rajendra P. Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P. Perdew, Juan E. Peralta, Koblar A. Jackson.
Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Lowdin self-interaction correction PHYSICAL REVIEW A 100 1 (2019), Withanage, Kushantha P. K., Sharmin Akter, Chandra Shahi, Rajendra P. Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P. Perdew, Juan E. Peralta, Koblar A. Jackson.
Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, John P. Perdew.
Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, John P. Perdew.
Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, John P. Perdew.
Stretched or noded orbital densities and self-interaction correction in density functional theory JOURNAL OF CHEMICAL PHYSICS 150 17 (2019), Chandra Shahi, Puskar Bhattarai, Kamal Wagle, Biswajit Santra, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, Koblar A. Jackson, Juan E. Peralta, Kai Trepte, Susi Lehtola, Niraj K. Nepal, Hemanadhan Myneni, Bimal Neupane, Santosh Adhikari, Adrienn Ruzsinszky, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, John P. Perdew.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.
The effect of self-interaction error on electrostatic dipoles calculated using density functional theory JOURNAL OF CHEMICAL PHYSICS 151 17 (2019), Alexander I. Johnson, Withanage, Kushantha P. K., Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope, Juan E. Peralta, Koblar A. Jackson.

Presentations

Spin-state energy differences of octahedral Fe(II) complexes using self-interaction-corrected methods.* (2024), Selim Romero, Tunna Baruah, Rajendra Zope, Rajendra Zope.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants* (2024), Prakash , Tunna Baruah, Rajendra Zope.
Magnetic properties of CrX3 in excited states (2023), Volume MRS Spring Meeting 2023, San Francisco, Srinivasa Rao Singamaneni, Prakash Mishra, Tunna Baruah, Rajendra Zope, Cedomir Petrovic.
Evolution of the magnetic properties via pressure in ternary transition metal chalcogenides (2023), Volume MRS Spring Meeting 2023, San Francisco, Srinivasa Rao Singamaneni, Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Tunna Baruah, Rajendra Zope, Cedomir Petrovic.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants (2023), Volume Las Vegas, Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, , Tunna Baruah, Rajendra Zope.
A DFT analysis of a covalent organic donor-acceptor-radical molecule used for quantum teleportation (2023), Pedro M. Gonzalez, Rajendra Zope, Mark R. Pederson, Tunna Baruah.
Efficient ways to do FLOSIC calculations using SOSIC method (2022), Volume Central michigan University, Selim Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
Self-consistent implementation of locally scaled self-interaction-correction method (2022), Volume Central Michigan University, Yoh Yamamoto, Po-Hao Chang, Selim Romero, Tunna Baruah, Rajendra Zope.
Self-interaction correction to magnetic exchange couplings (2022), Volume Virtual, Prakash Mishra, Rajendra Zope, Tunna Baruah, .
Study of Magnetic Exchange Coupling Constants using Locally Scaled and Perdew-Zunger Self-interaction Correction Methods (2022), Volume Central Michigan University, Prakash Mishra, Rajendra Zope, Tunna Baruah.
Self-interaction correction for chemical reactions (2022), Volume Virtual, Tunna Baruah, Prakash Mishra, Rajendra Zope, .
Self-Interaction Correction for Improved Description of Molecular Properties (2021), Yoh Yamamoto, Rajendra Zope, Tunna Baruah.
Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods (2021), Prakash Mishra, Yoh Yamamoto, Koblar Jackson, Tunna Baruah, Rajendra Zope.
Improving density functional calculations of molecular polarizabilities using locally scaled self-interaction corrections (2021), Kamal Sharkas, Sh Akter, Jorge Vargas, Juan Peralta, Koblar Jackson, Tunna Baruah, Rajendra Zope.
Local scaled self-interaction-correction method using Fermi-Löwdin orbitals and a simple scaling factor (2021), Semil Romero, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation (2021), Carlos Diaz, Tunna Baruah, Rajendra Zope.
Study of weakly bound cluster anions using locally scaled and Perdew-Zunger self-interaction-correction methods (2021), Peter Ufondu, Jorge Vargas, Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
Study of Water Cluster Anions Using the Self-Interaction Corrected Density Functional Approximations (2020), Jorge Vargas, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar A. Jackson, Rajendra Zope.
Assisting the Performance of Self-Interaction-Corrected SCAN Meta-GGA Functional Using an Orbital Scaling Approach (2020), Yoh Yamamoto, Tunna Baruah, Rajendra Zope.
Assessment of SCAN and regularized SCAN functional with and without self-interaction correction (2020), Rajendra Zope, Tunna Baruah.
Assisting the performance of self-interaction-corrected SCAN meta-GGA functional using an orbital scaling approach (2020), Rajendra Zope, Tunna Baruah.
Fermi-Lowdin orbital self-interaction correction on magnetic properties of Cu (II)-acetate monohydrate (2020), Rajendra Zope, Tunna Baruah.
Fermi-Löwdin orbital self-interaction corrections applied to water clusters: Polarizabilities, dipole moments, and ionization energies (2020), Rajendra Zope, Tunna Baruah.
Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method (2020), Rajendra Zope, Luis Basurto.
Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters (2020), Rajendra Zope, Tunna Baruah.
Self-consistent implementation of locally scaled self-interaction-correction method* (2020), Rajendra Zope, Tunna Baruah, Yoh Yamamoto, .
Self-Interaction correction using Fermi-Lowdin orbitals: Methodology and Parallelization, (2020), Rajendra Zope, Tunna Baruah, Luis Basurto.
Study of water cluster anions using the self-interaction corrected density functional approximations (2020), Rajendra Zope, Tunna Baruah.
Magnetism in the honeycomb layers of Na2Ni2TeO6 with chiral layers of Na (2020), Rajendra Zope, Harikrishnan Nair.
The effect of removal of self-interaction error on the magnetic exchange couplings (2020), Rajendra Zope, Tunna Baruah.
Self-interaction-corrected electronic structure of Fe-based single-ion magnetic molecule (2020), Rajendra Zope, Tunna Baruah.
Fermi-Löwdin self-interaction correction for ground and excited states (2020), Rajendra Zope.
Self-interaction correction and dielectric properties of molecules, (2020), Rajendra Zope, Tunna Baruah.
Self-interaction correction and dielectric properties of molecules, (2020), Rajendra Zope, Tunna Baruah.
Quo Vadis Self-interaction Correction (2019), Volume Freiberg, Germany, Rajendra Zope.
Magnetic frustration and antiferromagnetism in saw-tooth lattice Mn2SiS4−xSex (x = 0-4) chalcogenides (2019), Volume Phoenix, H Nhalil, R Baral, A Cosio, B O. Khamala, S Singamaneni, M Fitta, Rajendra Zope, Tunna Baruah, D Antonio, K Gofryk, B Saparov, Harikrishnan Nair.
Olivine Mn2SiS4-xSex: Magnetic frustration and spin-flop transition in triangular sawtooth lattice (2019), Volume Phoenix AZ, Hariharan Nhalil, Raju Baral, Adrian Cosio, Bethuel O. Khamala, Srinivasa Singamaneni, M Fitta, Rajendra Zope, Tunna Baruah, D Antonio, K Gofryk, B Saparov, Harikrishnan Nair.
Evolution of the spin-flop antiferromagnetic transition and the emergence of frustration in saw-tooth lattice Mn2SiS4−xSex (x = 0-4) chalcogenides (2019), Volume Boston, H Nhalil, Raju Baral, A Cosio, B O. Khamala, S Singamaneni, M Fitta, Rajendra Zope, Tunna Baruah, D Antonio, K Gofryk, B Saparov, Harikrishnan Nair.
Evolution of the spin-flop antiferromagnetic transition and the emergence of frustration in saw-tooth lattice Mn2SiS4-xSex (x = 0 - 4) chalcogenides (2019), Volume Boston, Hariharan Nhalil, Raju Baral, Adrian Cosio, Bethuel O. Khamala, Srinivasa Rao Singamaneni, Magdalena Fitta, Rajendra Zope, Tunna Baruah, Krzysztof Gofryk, Bayrammurad Saparov, Harikrishnan Nair.

Grants

FLO-SIC : Efficient Density-Functional Theory Calculations
Improving scalability of electronic structure code for molecular simulations in the presence of environment

Current/Future Courses

Term	Course	Section	Syllabus
Spring 2025	HON 4395 - Honors Senior Thesis	20841
Spring 2025	PHYS 5371 - Solid State Physics	20905
Spring 2025	PHYS 6371 - Solid State Physics	27846
Spring 2025	PHYS 3331 - Thermal Physics	21355
Fall 2024	PHYS 3360 - Comp Methods-Physics Problems	12730	Syllabus
Fall 2024	PHYS 5325 - Mathematical Physics	18054	Syllabus

Past Courses

Select Term:

Term	Course	Section	Syllabus
Spring 2025	PHYS 3331 - Thermal Physics	21355
Spring 2024	PHYS 5371 - Solid State Physics	20999	Syllabus
Spring 2024	PHYS 3331 - Thermal Physics	21515	Syllabus
Fall 2023	PHYS 3360 - Comp Methods-Physics Problems	13190	Syllabus
Fall 2023	PHYS 5325 - Mathematical Physics	10424	Syllabus
Summer 2023	CPS 6399 - Dissertation	34943
Summer 2023	PHYS 5399 - Thesis	30720
Spring 2023	CPS 6399 - Dissertation	25930
Spring 2023	PHYS 5396 - Graduate Research in Physics	21900
Spring 2023	PHYS 3331 - Thermal Physics	21652
Spring 2023	PHYS 5399 - Thesis	23825
Fall 2022	PHYS 3360 - Comp Methods-Physics Problems	16052	Syllabus
Fall 2022	CPS 6399 - Dissertation	17688
Fall 2022	PHYS 5396 - Graduate Research in Physics	16150
Fall 2022	PHYS 5396 - Graduate Research in Physics	16850
Fall 2022	PHYS 5325 - Mathematical Physics	10988	Syllabus
Fall 2022	PHYS 5398 - Thesis	12176
Spring 2022	CPS 6399 - Dissertation	28949
Spring 2022	CPS 5397 - Graduate Research	28826
Spring 2022	PHYS 5396 - Graduate Research in Physics	22536
Spring 2022	PSCI 3304 - Physical Science II	21134
Spring 2022	PSCI 3304 - Physical Science II	21962
Spring 2022	PHYS 5398 - Thesis	21833
Fall 2021	PHYS 3360 - Comp Methods-Physics Problems	16005
Fall 2021	CPS 6398 - Dissertation	18498
Fall 2021	PHYS 5396 - Graduate Research in Physics	16767
Fall 2021	PHYS 5325 - Mathematical Physics	10986
Summer 2021	CPS 5399 - Graduate Thesis	35734
Spring 2021	CPS 6397 - Doctoral Project	27597
Spring 2021	CPS 6396 - Graduate Research	22056
Spring 2021	PHYS 5396 - Graduate Research in Physics	22780
Spring 2021	CPS 5399 - Graduate Thesis	27727
Spring 2021	PHYS 5371 - Solid State Physics	21525	Syllabus
Spring 2021	PHYS 5393 - Special Topics in Physics	26600
Spring 2021	PHYS 5399 - Thesis	21832
Fall 2020	PHYS 3360 - Comp Methods-Physics Problems	16283
Fall 2020	CPS 6399 - Dissertation	12719
Fall 2020	CPS 6397 - Doctoral Project	19577
Fall 2020	CPS 6396 - Graduate Research	19576
Fall 2020	PHYS 5396 - Graduate Research in Physics	16382
Fall 2020	CPS 5398 - Graduate Thesis	17899
Fall 2020	PHYS 5325 - Mathematical Physics	11033
Fall 2020	PHYS 5398 - Thesis	12318
Summer 2020	PHYS 5396 - Graduate Research in Physics	30923
Summer 2020	CPS 5399 - Graduate Thesis	36453
Summer 2020	RSRC 4033 - Undergraduate Research	33205
Spring 2020	CPS 6399 - Dissertation	23192
Spring 2020	CPS 5397 - Graduate Research	23045
Spring 2020	PHYS 5396 - Graduate Research in Physics	23172
Spring 2020	CPS 5398 - Graduate Thesis	29517
Spring 2020	CPS 5399 - Graduate Thesis	29528
Spring 2020	PHYS 5371 - Solid State Physics	21722
Spring 2020	RSRC 4033 - Undergraduate Research	24401
Fall 2019	PHYS 3360 - Comp Methods-Physics Problems	16803	Syllabus
Fall 2019	CPS 6399 - Dissertation	12906
Fall 2019	CPS 5396 - Graduate Interdisciplinary Res	12102
Fall 2019	PHYS 5396 - Graduate Research in Physics	16930
Fall 2019	CPS 5398 - Graduate Thesis	19188
Fall 2019	HON 4396 - Honors Senior Thesis	11825
Fall 2019	PHYS 5325 - Mathematical Physics	11100	Syllabus
Fall 2019	PHYS 5393 - Special Topics in Physics	19159
Fall 2019	RSRC 4033 - Undergraduate Research	14689
Summer 2019	PHYS 5399 - Thesis	31225
Spring 2019	CPS 6399 - Dissertation	23434
Spring 2019	CPS 5396 - Graduate Interdisciplinary Res	22665
Spring 2019	CPS 5397 - Graduate Research	23260
Spring 2019	PHYS 5396 - Graduate Research in Physics	23411
Spring 2019	PHYS 5195 - Graduate Seminar	20961
Spring 2019	HON 4395 - Honors Senior Thesis	21680
Spring 2019	PHYS 5371 - Solid State Physics	21828
Spring 2019	PHYS 5398 - Thesis	22429
Spring 2019	PHYS 5399 - Thesis	22225
Fall 2018	PHYS 3360 - Comput. Methods for Phys Prob	17680	Syllabus
Fall 2018	CPS 6399 - Dissertation	13120
Fall 2018	CPS 5396 - Graduate Interdisciplinary Res	12258
Fall 2018	CPS 5397 - Graduate Research	19545
Fall 2018	PHYS 5396 - Graduate Research in Physics	17888
Fall 2018	PHYS 5696 - Graduate Research in Physics	19586
Fall 2018	PHYS 2421 - Introductory Electromagnetism	12758	Syllabus Additional File
Fall 2018	PHYS 5325 - Mathematical Physics	11181	Syllabus
Fall 2018	PHYS 5398 - Thesis	12663
Summer 2018	PHYS 5396 - Graduate Research in Physics	31106
Spring 2018	CPS 6399 - Dissertation	23700
Spring 2018	CPS 5397 - Graduate Research	23514
Spring 2018	PHYS 5396 - Graduate Research in Physics	23677
Spring 2018	PHYS 5195 - Graduate Seminar	21007
Spring 2018	PHYS 5371 - Solid State Physics	21979	Syllabus
Spring 2018	PHYS 3331 - Thermal Physics	23107	Syllabus
Fall 2017	CPS 6398 - Dissertation	13081
Fall 2017	MASE 6399 - Dissertation	19435
Fall 2017	PHYS 5396 - Graduate Research in Physics	19531
Fall 2017	PHYS 2421 - Introductory Electromagnetism	12882
Fall 2017	PHYS 2421 - Introductory Electromagnetism	12885
Fall 2017	PHYS 5325 - Mathematical Physics	11232	Syllabus
Fall 2017	PSCI 3304 - Physical Science II	12373	Syllabus
Summer 2017	CPS 6397 - Doctoral Project	34880
Spring 2017	CPS 6398 - Dissertation	23337
Spring 2017	MASE 6399 - Dissertation	29211
Spring 2017	CPS 6397 - Doctoral Project	22798
Spring 2017	CPS 6396 - Graduate Research	22795
Spring 2017	CPS 6396 - Graduate Research	22796
Spring 2017	PHYS 5195 - Graduate Seminar	21033
Spring 2017	CPS 5399 - Graduate Thesis	22417
Spring 2017	PHYS 5371 - Solid State Physics	22052	Syllabus
Spring 2017	PHYS 5393 - Special Topics in Physics	29003
Spring 2017	PHYS 3331 - Thermal Physics	23252

Course Evaluations

Term	Course	Section	Evaluation
Spring 2024	PHYS 5371 - Solid State Physics	20999	Evaluation
Fall 2023	PHYS 3360 - Comp Methods-Physics Problems	13190	Evaluation
Fall 2023	PHYS 5325 - Mathematical Physics	10424	Evaluation
Spring 2023	PHYS 3331 - Thermal Physics	21652	Evaluation
Fall 2022	PHYS 3360 - Comp Methods-Physics Problems	16052	Evaluation
Spring 2022	PSCI 3304 - Physical Science II	21134	Evaluation
Spring 2022	PSCI 3304 - Physical Science II	21962	Evaluation
Fall 2021	PHYS 5325 - Mathematical Physics	10986	Evaluation
Spring 2021	PHYS 5371 - Solid State Physics	21525	Evaluation
Spring 2021	PHYS 5393 - Special Topics in Physics	26600	Evaluation
Fall 2020	PHYS 3360 - Comp Methods-Physics Problems	16283	Evaluation
Fall 2020	PHYS 5325 - Mathematical Physics	11033	Evaluation
Spring 2020	PHYS 5371 - Solid State Physics	21722	Evaluation
Fall 2019	PHYS 5325 - Mathematical Physics	11100	Evaluation
Spring 2019	PHYS 5195 - Graduate Seminar	20961	Evaluation
Spring 2019	PHYS 5371 - Solid State Physics	21828	Evaluation

Bio

No info available.

Awards and Honors

COS Mentoring Award Spring 2021 (05/01/2021-05/31/2021)

Ph D in Physics, University of Poona (2000)

Publications

How well do one-electron self-interaction-correction methods perform for systems with fractional electrons? Journal of Chemical Physics (2024), Rajendra Zope, Yoh Yamamoto, Tunna Baruah.
Released FLOSIC electronic structure code- Density functional theory without self-interaction (2024), Rajendra Zope.
Use of FLOSIC for understanding anion-solvent interactions. The Journal of chemical physics 159 15 (2023), Mark R. Pederson, Withanage KPK, Z Hooshmand, A I. Johnson, Tunna Baruah, Yoh Yamamoto, Rajendra Zope, D Y. Kao, P B. Shukla, J K. Johnson, J E. Peralta, K A. Jackson.
Use of FLOSIC for understanding anion-solvent interactions Journal of Chemical Physics 159 (2023), Mark R. Pederson, Kushanta Withanage, Zahra Hooshmand, Alexander Johnson, , Tunna Baruah, Yoh Yamamoto, Rajendra Zope, Der-you Kao, Priyanka Shukla, J. K. Johnson, Juan Peralta, Koblar Jackson.
Pressure-Dependent Magnetic Properties of Quasi-2D Cr2Si2Te6 and Mn3Si2Te6 The Journal of Physical Chemistry C 127 21 (2023), Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Rajendra Zope, Tunna Baruah, Yu Liu, , Srinivasa R. Singamaneni.

Presentations

Spin-state energy differences of octahedral Fe(II) complexes using self-interaction-corrected methods.* (2024), Selim Romero, Tunna Baruah, Rajendra Zope, Rajendra Zope.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants* (2024), Prakash , Tunna Baruah, Rajendra Zope.
Magnetic properties of CrX3 in excited states (2023), Volume MRS Spring Meeting 2023, San Francisco, Srinivasa Rao Singamaneni, Prakash Mishra, Tunna Baruah, Rajendra Zope, Cedomir Petrovic.
Evolution of the magnetic properties via pressure in ternary transition metal chalcogenides (2023), Volume MRS Spring Meeting 2023, San Francisco, Srinivasa Rao Singamaneni, Rubyann Olmos, Po-Hao Chang, Prakash Mishra, Tunna Baruah, Rajendra Zope, Cedomir Petrovic.
Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants (2023), Volume Las Vegas, Prakash Mishra, Yoh Yamamoto, Po-Hao Chang, , Tunna Baruah, Rajendra Zope.

FLO-SIC : Efficient Density-Functional Theory Calculations
Improving scalability of electronic structure code for molecular simulations in the presence of environment

Current/Future Courses

Term

Spring 2025

Course

HON 4395 - Honors Senior Thesis

Section

20841

Syllabus

Term

Spring 2025

Course

PHYS 5371 - Solid State Physics

Section

20905

Syllabus

Term

Spring 2025

Course

PHYS 6371 - Solid State Physics

Section

27846

Syllabus

Term

Spring 2025

Course

PHYS 3331 - Thermal Physics

Section

21355

Syllabus

Term

Fall 2024

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

12730

Syllabus

Term

Fall 2024

Course

PHYS 5325 - Mathematical Physics

Section

18054

Syllabus

Past Courses

Select Term:

Term

Spring 2025

Course

PHYS 3331 - Thermal Physics

Section

21355

Syllabus

Term

Spring 2024

Course

PHYS 5371 - Solid State Physics

Section

20999

Syllabus

Term

Spring 2024

Course

PHYS 3331 - Thermal Physics

Section

21515

Syllabus

Term

Fall 2023

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

13190

Syllabus

Term

Fall 2023

Course

PHYS 5325 - Mathematical Physics

Section

10424

Syllabus

Term

Summer 2023

Course

CPS 6399 - Dissertation

Section

34943

Syllabus

Term

Summer 2023

Course

PHYS 5399 - Thesis

Section

30720

Syllabus

Term

Spring 2023

Course

CPS 6399 - Dissertation

Section

25930

Syllabus

Term

Spring 2023

Course

PHYS 5396 - Graduate Research in Physics

Section

21900

Syllabus

Term

Spring 2023

Course

PHYS 3331 - Thermal Physics

Section

21652

Syllabus

Term

Spring 2023

Course

PHYS 5399 - Thesis

Section

23825

Syllabus

Term

Fall 2022

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

16052

Syllabus

Term

Fall 2022

Course

CPS 6399 - Dissertation

Section

17688

Syllabus

Term

Fall 2022

Course

PHYS 5396 - Graduate Research in Physics

Section

16150

Syllabus

Term

Fall 2022

Course

PHYS 5396 - Graduate Research in Physics

Section

16850

Syllabus

Term

Fall 2022

Course

PHYS 5325 - Mathematical Physics

Section

10988

Syllabus

Term

Fall 2022

Course

PHYS 5398 - Thesis

Section

12176

Syllabus

Term

Spring 2022

Course

CPS 6399 - Dissertation

Section

28949

Syllabus

Term

Spring 2022

Course

CPS 5397 - Graduate Research

Section

28826

Syllabus

Term

Spring 2022

Course

PHYS 5396 - Graduate Research in Physics

Section

22536

Syllabus

Term

Spring 2022

Course

PSCI 3304 - Physical Science II

Section

21134

Syllabus

Term

Spring 2022

Course

PSCI 3304 - Physical Science II

Section

21962

Syllabus

Term

Spring 2022

Course

PHYS 5398 - Thesis

Section

21833

Syllabus

Term

Fall 2021

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

16005

Syllabus

Term

Fall 2021

Course

CPS 6398 - Dissertation

Section

18498

Syllabus

Term

Fall 2021

Course

PHYS 5396 - Graduate Research in Physics

Section

16767

Syllabus

Term

Fall 2021

Course

PHYS 5325 - Mathematical Physics

Section

10986

Syllabus

Term

Summer 2021

Course

CPS 5399 - Graduate Thesis

Section

35734

Syllabus

Term

Spring 2021

Course

CPS 6397 - Doctoral Project

Section

27597

Syllabus

Term

Spring 2021

Course

CPS 6396 - Graduate Research

Section

22056

Syllabus

Term

Spring 2021

Course

PHYS 5396 - Graduate Research in Physics

Section

22780

Syllabus

Term

Spring 2021

Course

CPS 5399 - Graduate Thesis

Section

27727

Syllabus

Term

Spring 2021

Course

PHYS 5371 - Solid State Physics

Section

21525

Syllabus

Term

Spring 2021

Course

PHYS 5393 - Special Topics in Physics

Section

26600

Syllabus

Term

Spring 2021

Course

PHYS 5399 - Thesis

Section

21832

Syllabus

Term

Fall 2020

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

16283

Syllabus

Term

Fall 2020

Course

CPS 6399 - Dissertation

Section

12719

Syllabus

Term

Fall 2020

Course

CPS 6397 - Doctoral Project

Section

19577

Syllabus

Term

Fall 2020

Course

CPS 6396 - Graduate Research

Section

19576

Syllabus

Term

Fall 2020

Course

PHYS 5396 - Graduate Research in Physics

Section

16382

Syllabus

Term

Fall 2020

Course

CPS 5398 - Graduate Thesis

Section

17899

Syllabus

Term

Fall 2020

Course

PHYS 5325 - Mathematical Physics

Section

11033

Syllabus

Term

Fall 2020

Course

PHYS 5398 - Thesis

Section

12318

Syllabus

Term

Summer 2020

Course

PHYS 5396 - Graduate Research in Physics

Section

30923

Syllabus

Term

Summer 2020

Course

CPS 5399 - Graduate Thesis

Section

36453

Syllabus

Term

Summer 2020

Course

RSRC 4033 - Undergraduate Research

Section

33205

Syllabus

Term

Spring 2020

Course

CPS 6399 - Dissertation

Section

23192

Syllabus

Term

Spring 2020

Course

CPS 5397 - Graduate Research

Section

23045

Syllabus

Term

Spring 2020

Course

PHYS 5396 - Graduate Research in Physics

Section

23172

Syllabus

Term

Spring 2020

Course

CPS 5398 - Graduate Thesis

Section

29517

Syllabus

Term

Spring 2020

Course

CPS 5399 - Graduate Thesis

Section

29528

Syllabus

Term

Spring 2020

Course

PHYS 5371 - Solid State Physics

Section

21722

Syllabus

Term

Spring 2020

Course

RSRC 4033 - Undergraduate Research

Section

24401

Syllabus

Term

Fall 2019

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

16803

Syllabus

Term

Fall 2019

Course

CPS 6399 - Dissertation

Section

12906

Syllabus

Term

Fall 2019

Course

CPS 5396 - Graduate Interdisciplinary Res

Section

12102

Syllabus

Term

Fall 2019

Course

PHYS 5396 - Graduate Research in Physics

Section

16930

Syllabus

Term

Fall 2019

Course

CPS 5398 - Graduate Thesis

Section

19188

Syllabus

Term

Fall 2019

Course

HON 4396 - Honors Senior Thesis

Section

11825

Syllabus

Term

Fall 2019

Course

PHYS 5325 - Mathematical Physics

Section

11100

Syllabus

Term

Fall 2019

Course

PHYS 5393 - Special Topics in Physics

Section

19159

Syllabus

Term

Fall 2019

Course

RSRC 4033 - Undergraduate Research

Section

14689

Syllabus

Term

Summer 2019

Course

PHYS 5399 - Thesis

Section

31225

Syllabus

Term

Spring 2019

Course

CPS 6399 - Dissertation

Section

23434

Syllabus

Term

Spring 2019

Course

CPS 5396 - Graduate Interdisciplinary Res

Section

22665

Syllabus

Term

Spring 2019

Course

CPS 5397 - Graduate Research

Section

23260

Syllabus

Term

Spring 2019

Course

PHYS 5396 - Graduate Research in Physics

Section

23411

Syllabus

Term

Spring 2019

Course

PHYS 5195 - Graduate Seminar

Section

20961

Syllabus

Term

Spring 2019

Course

HON 4395 - Honors Senior Thesis

Section

21680

Syllabus

Term

Spring 2019

Course

PHYS 5371 - Solid State Physics

Section

21828

Syllabus

Term

Spring 2019

Course

PHYS 5398 - Thesis

Section

22429

Syllabus

Term

Spring 2019

Course

PHYS 5399 - Thesis

Section

22225

Syllabus

Term

Fall 2018

Course

PHYS 3360 - Comput. Methods for Phys Prob

Section

17680

Syllabus

Term

Fall 2018

Course

CPS 6399 - Dissertation

Section

13120

Syllabus

Term

Fall 2018

Course

CPS 5396 - Graduate Interdisciplinary Res

Section

12258

Syllabus

Term

Fall 2018

Course

CPS 5397 - Graduate Research

Section

19545

Syllabus

Term

Fall 2018

Course

PHYS 5396 - Graduate Research in Physics

Section

17888

Syllabus

Term

Fall 2018

Course

PHYS 5696 - Graduate Research in Physics

Section

19586

Syllabus

Term

Fall 2018

Course

PHYS 2421 - Introductory Electromagnetism

Section

12758

Syllabus

Syllabus
Additional File

Term

Fall 2018

Course

PHYS 5325 - Mathematical Physics

Section

11181

Syllabus

Term

Fall 2018

Course

PHYS 5398 - Thesis

Section

12663

Syllabus

Term

Summer 2018

Course

PHYS 5396 - Graduate Research in Physics

Section

31106

Syllabus

Term

Spring 2018

Course

CPS 6399 - Dissertation

Section

23700

Syllabus

Term

Spring 2018

Course

CPS 5397 - Graduate Research

Section

23514

Syllabus

Term

Spring 2018

Course

PHYS 5396 - Graduate Research in Physics

Section

23677

Syllabus

Term

Spring 2018

Course

PHYS 5195 - Graduate Seminar

Section

21007

Syllabus

Term

Spring 2018

Course

PHYS 5371 - Solid State Physics

Section

21979

Syllabus

Term

Spring 2018

Course

PHYS 3331 - Thermal Physics

Section

23107

Syllabus

Term

Fall 2017

Course

CPS 6398 - Dissertation

Section

13081

Syllabus

Term

Fall 2017

Course

MASE 6399 - Dissertation

Section

19435

Syllabus

Term

Fall 2017

Course

PHYS 5396 - Graduate Research in Physics

Section

19531

Syllabus

Term

Fall 2017

Course

PHYS 2421 - Introductory Electromagnetism

Section

12882

Syllabus

Term

Fall 2017

Course

PHYS 2421 - Introductory Electromagnetism

Section

12885

Syllabus

Term

Fall 2017

Course

PHYS 5325 - Mathematical Physics

Section

11232

Syllabus

Term

Fall 2017

Course

PSCI 3304 - Physical Science II

Section

12373

Syllabus

Term

Summer 2017

Course

CPS 6397 - Doctoral Project

Section

34880

Syllabus

Term

Spring 2017

Course

CPS 6398 - Dissertation

Section

23337

Syllabus

Term

Spring 2017

Course

MASE 6399 - Dissertation

Section

29211

Syllabus

Term

Spring 2017

Course

CPS 6397 - Doctoral Project

Section

22798

Syllabus

Term

Spring 2017

Course

CPS 6396 - Graduate Research

Section

22795

Syllabus

Term

Spring 2017

Course

CPS 6396 - Graduate Research

Section

22796

Syllabus

Term

Spring 2017

Course

PHYS 5195 - Graduate Seminar

Section

21033

Syllabus

Term

Spring 2017

Course

CPS 5399 - Graduate Thesis

Section

22417

Syllabus

Term

Spring 2017

Course

PHYS 5371 - Solid State Physics

Section

22052

Syllabus

Term

Spring 2017

Course

PHYS 5393 - Special Topics in Physics

Section

29003

Syllabus

Term

Spring 2017

Course

PHYS 3331 - Thermal Physics

Section

23252

Syllabus

Term

Spring 2024

Course

PHYS 5371 - Solid State Physics

Section

20999

Evaluation

Term

Fall 2023

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

13190

Evaluation

Term

Fall 2023

Course

PHYS 5325 - Mathematical Physics

Section

10424

Evaluation

Term

Spring 2023

Course

PHYS 3331 - Thermal Physics

Section

21652

Evaluation

Term

Fall 2022

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

16052

Evaluation

Term

Spring 2022

Course

PSCI 3304 - Physical Science II

Section

21134

Evaluation

Term

Spring 2022

Course

PSCI 3304 - Physical Science II

Section

21962

Evaluation

Term

Fall 2021

Course

PHYS 5325 - Mathematical Physics

Section

10986

Evaluation

Term

Spring 2021

Course

PHYS 5371 - Solid State Physics

Section

21525

Evaluation

Term

Spring 2021

Course

PHYS 5393 - Special Topics in Physics

Section

26600

Evaluation

Term

Fall 2020

Course

PHYS 3360 - Comp Methods-Physics Problems

Section

16283

Evaluation

Term

Fall 2020

Course

PHYS 5325 - Mathematical Physics

Section

11033

Evaluation

Term

Spring 2020

Course

PHYS 5371 - Solid State Physics

Section

21722

Evaluation

Term

Fall 2019

Course

PHYS 5325 - Mathematical Physics

Section

11100

Evaluation

Term

Spring 2019

Course

PHYS 5195 - Graduate Seminar

Section

20961

Evaluation

Term

Spring 2019

Course

PHYS 5371 - Solid State Physics

Section

21828

Evaluation

FACULTY PROFILES

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Rajendra R. Zope

FACULTY PROFILES

Rajendra R. Zope

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