Publications

Modern Density Functionals Derived from First Principles, J.P. Perdew, “Advanced Electronic Structure Methods”, section editor Krishnan Raghavachari, in Comprehensive Computational Chemistry, edited by R.J. Boyd and M. Yanez  (Elsevier Reference Collection in  Chemistry, Molecular Sciences and Engineering).

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory, A.D. Kaplan, M. Levy, and J.P. Perdew, Annual Reviews of Physical Chemistry 74, 193-218 (2023).  DOI:
https://doi.org/10.1146/annurev-physchem-062422-013259.

‍Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods, Peter Ufondu, Po-Hao Chang, Tunna Baruah, and Rajendra R. Zope, J. Chem. Phys. 158, 164308 (2023). DOI:
https://doi.org/10.1063/5.0139728.‍

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer, John P. Perdew, Shah Tanvir ur Rahman Chowdhury, Chandra Shahi, Aaron D. Kaplan, Duo Song, and Eric J. Bylaska, J. Phys. Chem. A 127, 384 (2023). DOI: https://doi.org/10.1021/acs.jpca.2c07590.  

Density Matrix Implementation of the Fermi-Lowdin Orbital Self-interaction Correction Method, Juan I. Melo, M. R. Pederson, and Juan E. Peralta, J. Phys. Chem. A, 127, 527 (2023). DOI: https://doi.org/10.1021/acs.jpca.2c07646.

Understanding density driven errors via reaction barrier heights, A. D. Kaplan, C. Shahi, R. K. Sah, P. Bhetwal, and J. P. Perdew, J. Chem. Theory Comput. 2023, 19, 2, 532–543 (2023). DOI: https://doi.org/10.1021/acs.jctc.2c00953

Spin-crossover complexes: Self-interaction correction vs. density correction, Shiqi Ruan, Koblar A. Jackson, and Adrienn Ruzsinszky, submitted to J. Chem. Phys. 158, 064303 (2023).  DOI: https://doi.org/10.1063/5.0128950.
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Spin-State Gaps and Self-Interaction-Corrected Density Functional Approximations: Octahedral Fe(II) Complexes as Case Study, Selim Romero, Tunna Baruah, and Rajendra R. Zope.  J. Chem. Phys. 158, 054305 (2023). DOI: https://doi.org/10.1063/5.0133999.

Self-consistent implementation of locally scaled self-interaction-correction method, Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, and Rajendra R. Zope J. Chem. Phys. 158, 064114 (2023). DOI: https://doi.org/10.1063/5.0130436.

Downward Quantum Learning from Element 118: Automated Generation of Fermi-Löwdin Orbitals for all Atoms, Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, and Koblar A. Jackson. J. Chem. Phys. 158, 084101 (2023). DOI: https://doi.org/10.1063/5.0135089.

How do self-interaction errors associated with stretched bond affect barrier height predictions?  Priyanka Shukla, Prakash Mishra, Tunna Baruah, Rajendra R. Zope, Koblar A. Jackson, and J. Karl Johnson, J. Phys. Chem. A 2023, 127, 7, 1750–1759 (2023). DOI: https://doi.org/10.1021/acs.jpca.2c07894

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science, Andrew M. Teale et al., Phys. Chem. Chem. Phys. 24, 28700 (2022). DOI: 10.1039/D2CP02827A.

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?  S. Dasgupta, C. Shahi, P. Bhetwal, J.P. Perdew, and F. Paesani, Journal of Chemical Theory and Computation 18, 4745 (2022).  DOI: https://doi.org/10.1021/acs.jctc.2c00313

Magnetic properties of high nuclearity Fe_x-oxo (x = 7, 22, 24) clusters analyzed by a multi-pronged experimental, computational, and magnetostructural correlation approach, A. R. Hale, M. E. Lott, J. E. Peralta, D. Foguet-Albiol, K. A. Abboud, G. Christou, Inorganic Chemistry 61, 11261 (2022). DOI: https://doi.org/10.1021/acs.inorgchem.2c01371.

‍Complex Fermi-Löwdin Orbital Self-interaction correction, Kushantha P. K. Withanage, Koblar A. Jackson, and Mark R. Pederson, J. Chem. Phys. 156, 231103 (2022). DOI:  https://doi.org/10.1063/5.0091212.

‍Pressure-dependent magnetic properties on bulk CrBr3 single crystals.  R. Olmos, S. Alam, P-H. Chang, K. Gandha, I. C. Nlebedim, A. Cole, F. Tafti, R. R. Zope, and S. R. Singamaneni, J. Alloys and Compounds 911, 165034 (2022).  DOI: https://doi.org/10.1016/j.jallcom.2022.165034.

‍Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods, P. Mishra, Y. Yamamoto, P.-H. Chang, D. B. Nguyen, J. E. Peralta, T. Baruah, and R. R. Zope, J. Phys. Chem. A 126, 1923 (2022).  DOI: https://doi.org/10.1021/acs.jpca.1c10354.

Fermi-Löwdin Orbital Self-interaction correction of adsorption energies on transition metal ions, K. P. K. Withanage, K. Sharkas, J. E. Peralta, J. Karl Johnson, J. P. Perdew and K. A. Jackson, J. Chem. Phys. 156, 134102 (2022).  DOI: https://doi.org/10.1063/5.0078970.

Study of self-interaction-errors in barrier heights using locally scaled and Perdew-Zunger self-interaction methods, Prakash Mishra, Yoh Yamamoto, J. Karl Johnson, Koblar A. Jackson,  Rajendra R. Zope, and Tunna Baruah, J. Chem. Phys. 156, 014306 (2022). DOI: https://doi.org/10.1063/5.0070893.

Analysis of spin frustration in an Fe^III₇ cluster using a combination of computational, experimental, and magnetostructural correlation methods, Ashlyn R. Hale, Lucas E. Aebersold, Juan E. Peralta, Dolos Foguet-Albiol, Khalil A. Abboud George Christou, Polyhedron 225, 116045 (2022) https://doi.org/10.1016/j.poly.2022.116045

‍Synthesis, Structure, and Magnetic Properties of an Fe₃₆Dimethylarsinate Cluster: The Largest “Ferric Wheel”, Kenneth Hong Kit Lee, Lucas Aebersold, Juan E. Peralta, Khalil A. Abboud, and George Christou, Ignorg. Chem. 61, 17256 (2002) https://doi.org/10.1021/acs.inorgchem.2c02841

Perspective: Artificial intelligence “sees” split electrons, J. P. Perdew, Science 374, 1322 (2021); DOI: https://doi.org/10.1126/science.abm2445.

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-corrected Many-body Formalism, Saswata Dasgupta, Eleftherios Lambros, John P. Perdew & Francesco Paesani, Nat. Comm. 12, 6359 (2021); DOI: https://doi.org/10.1038/s41467-021-26618-9.

‍Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method, Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, and Rajendra R. Zope, J. Chem. Phys. 155, 064109 (2021); DOI: https://doi.org/10.1063/5.0056561.

‍Initial Fermi orbital descriptors for FLOSIC calculations: The quick FOD method.  Duyen B. Nguyen, Mark R. Pederson, John P. Perdew, Koblar A. Jackson, and Juan E. Peralta, Chem. Phys. Lett. 780, 138952 (2021); DOI: https://doi.org/10.1016/j.cplett.2021.138952.

How well do self-interaction corrections repair the over-estimation of static polarizabilities in density functional calculations? Sharmin Akter, Jorge A. Vargas, Kamal Sharkas, Juan E. Peralta, Tunna Baruah, Koblar A. Jackson, and Rajedra R. Zope, Physical Chemistry Chemical Physics 23, 18678 (2021); DOI: https://doi.org/10.1039/d0cp06512a.

Magnetic structure, excitations and short-range order in honeycomb Na2Ni2TeO6, Nathan Episcopo, Po-Hao Chang, Thomas W. Heitmann, Kinley Wangmo, James McKamey Guthrie, Magdalena Fitta, Ryan A. Klein, Narayan Poudel, Kyrsztof Gofryk, Rajendra R. Zope, Craig M. Brown, and Harikrishnan S. Nair, J. Phys. Cond. Matt. 33, 375803 (2021); DOI: https://doi.org/10.1088/1361-648X/ac0ea6.

Self-Interaction Corrected Electronic Structure of a Cu-based Molecule using Fermi-Löwdin Orbitals, Anri Karanovich, Yoh Yamamoto, Koblar A. Jackson, Kyungwha Park, J. Chem. Phys. 155, 014106 (2021); DOI: https://doi.org/10.1063/5.0054439.

Fermi-Lowdin orbital self-interaction-correction using the optimized effective potential method within the Krieger-Li-Iafrate approximation, Carlos M. Diaz, Tunna Baruah, and Rajendra R. Zope, Physical Review A 103, 042811 (2021); DOI: https://doi.org/10.1103/PhysRevA.103.042811.

‍Static dipole polarizabilities of polyacenes using Fermi-Lowdin self-interaction corrected density functional approximations, Sharmin Akter, Yoh Yamamoto, Rajendra R. Zope, and Tunna Baruah, Journal of Chemical Physics 154, 114305 (2021); DOI: https://doi.org/10.1063/5.0041265.

Implementation of Perdew-Zunger self-interaction correction in real space using Fermi- Löwdin orbitals, Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu, Tunna Baruah, John Pask, and Rajendra R. Zope, Journal of Chemical Physics 154, 084112 (2021); DOI: https://doi.org/10.1063/5.0031341.

Self-interaction Correction in Water-ion Clusters, Kamal Wagle, Biswajit Santra, Puskar Bhattarai, Chandra Shahi, Mark R. Pederson, Koblar A. Jackson, and John P. Perdew, Journal of Chemical Physics 154, 094302 (2021); DOI: https://doi.org/10.1063/5.0041620.

Exploring and enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction, Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra R. Zope, Adrienn Ruzsinszky, Koblar A. Jackson, and John P. Perdew, Journal of Chemical Physics 154, 094105 (2021); DOI: https://doi.org/10.1063/5.0041646.

Iron(III)-oxo Cluster Chemistry with Dimethylarsinate Ligands: Structures, Magnetic Properties, and Computational Studies.  Lee, K. H. K.; Peralta, J. E.; Abboud, K. A.; Christou, G., Inorg. Chem. 59, 18090-18101 (2020); DOI: https://doi.org/10.1021/acs.inorgchem.0c02554.

H2/CO2 separations in multicomponent metal-adeninate MOFs with multiple chemically distinct pore environments.  Zachary M. Schulte, Yeon Hye Kwon, Yi Han, Chong Liu, Lin Li, Yahui Yang, Austin Gamble Jarvi, Sunil Saxena, Götz Veserm, J. Karl Johnson, and Nathaniel L. Rosi, Chem. Scic (2020); DOI: https://doi.org/10.1039/d0sc04979d.

PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction.  Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus, Jens Kortus, Kai Trepte, and Susi Lehtola, J. Chem. Phys. 153, 084104 (2020); DOI: https://doi.org/10.1063/5.0012519.

The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules, Santosh Adhikari, Biswajit Santra, Shiqi Ruan, Puskar Bhattarai, Niraj K. Nepal, Koblar A. Jackson, and Adrienn Ruzsinszky, J. Chem. Phys. 153, 184303 (2020); DOI: https://doi.org/10.1063/5.0024776.

Application of self-interaction corrected density functional theory to early, middle, and late transition states, Lin Li, Kai Trepte, Koblar A. Jackson, and J. Karl Johnson, J. Phys. Chem. A 124, 8223 (2020); DOI: https://doi.org/10.1021/acs.jpca.0c06485.

Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA, Yoh Yamamoto, Alan Salcedo,Carlos M. Diaz, Md Shamsul Alam, Tunna Baruah, Rajendra R. Zope, Phys. Chem. Chem. Phys 22, 18060-18070 (2020); DOI: https://doi.org/10.1039/D0CP02717K.

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. P. Bhattarai, K. Wagle, C. Shahi, Y. Yamamoto, S. Romero, B. Santra, R. R. Zope, J. E. Peralta, K. A. Jackson, and J. P. Perdew, Journal of Chemical Physics 152, 214109 (2020); DOI: https://doi.org/10.1063/5.0010375.

Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions.  Y. Yamamoto, S. Romero, T. Baruah, and R. R. Zope, Journal of Chemical Physics 152, 174112 (2020); DOI: https://doi.org/10.1063/5.0004738.

Self-interaction error overbinds water clusters, but cancels out structural energy differences.  Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra R. Zope, Tunna Baruah, Koblar A. Jackson, John P. Perdew, and Juan E. Peralta, Proceedings of the National Academy of Sciences, 117, 11283 (2020); DOI: https://doi.org/10.1073/pnas.1921258117.

Study of water cluster anions using the self-interaction corrected density functional approximations.  Jorge Vargas, Peter Ufondu, Tunna Baruah, Koblar A. Jackson, and Rajendra R. Zope, Physical Chemistry Chemical Physics 22, 3789 (2020); DOI: https://doi.org/10.1039/C9CP06106A.

Molecular spin frustration in mixed-chelate Fe5 and Fe6 oxo clusters with high ground state spin values.  Alok P. Singh, Rajendra P. Joshi, Khalil A. Abboud, Juan Peralta, and George Christou, Polyhedron, 176, 114182 (2020); DOI: https://doi.org/10.1016/j.poly.2019.114182.

Accuracy of Density Functional Theory Methods for the Calculation of Magnetic Exchange Couplings in Binuclear Iron(III) Complexes. Rajendra Joshi, Jordan Phillips, Kylie Mitchell, George Christou, Koblar A. Jackson, and Juan E. Peralta. Polyhedron 176, 114194 (2020); DOI: https://doi.org/10.1016/j.poly.2019.114194.

A step in the direction of resolving the paradox of the Perdew-Zunger self-interaction correction.  Rajendra R. Zope, Yoh Yamamoto, Carlos Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, and John P. Perdew, J. Chem. Phys. 151, 214108 (2019); (Featured article) DOI: https://doi.org/10.1063/1.5129533.

Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction.  K. A. Jackson, J. E. Peralta, R. P. Joshi, K. P. Withanage, K. Trepte, K. Sharkas, and A. I. Johnson, J. Phys.: Conf. Ser. 1290, 012002 (2019); link to the article

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory.  Alexander I. Johnson, Kushantha P. K. Withanage, Kamal Sharkas, Yoh Yamamoto, Tunna Baruah, Rajendra R. Zope, Juan E. Peralta, and Koblar A. Jackson, J. Chem. Phys. 151, 174106 (2019); DOI: https://doi.org/10.1063/1.5125205.

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional.  Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, and Rajendra R. Zope, Journal of Chemical Physics, 151, 154105 (2019); DOI: https://doi.org/10.1063/1.5120532.

‍Interpretation and automatic generation of Fermi-orbital descriptors, S. Schwalbe, K. Trepte, L. Fiedler, A. I. Johnson, J. Kraus, T. Hahn, J. E. Peralta, K. A. Jackson, and J. Kortus, J. Comp. Chem. 40, 2843 (2019)DOI: https://doi.org/10.1002/jcc.26062 link to the article

Designing Open Metal Sites in Metal-Organic Frameworks for Paraffin/Olefin Separations, M. H. Mohamed, Y. Yang, L. Li, S. Zhang, J. P. Ruffley, A. G. Jarvi, S. Saxena, G. Veser, J. K. Johnson, and N. L. Rosi, J. Am. Chem. Soc. 141, 13003-13007 (2019); DOI:0.1021/jacs/9b06582 link to the article

Cover story! Fundamental Insights into the Reactivity and Utilization of Open-Metal Sites in Cu-MFU-4l, Lin Li, Sen Zhang, Jonathan Ruffley, Mona Mohamed, Yahui Yang, Götz Veser, Nathaniel Rosi, and J. Karl Johnson, Organometallics, 38, 3453-3459 (2019); DOI: https://doi.org/10.1021/acs.organomet.9b00351

‍Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction (FLO-SIC), K. P. K. Withanage, S. Akter, C. Shahi, R. P. Joshi, C. Diaz, Y. Yamamoto, R. Zope, T. Baruah, J. P. Perdew, J. E. Peralta, and K. A. Jackson, Phys. Rev. A 100, 012505 (2019); link to the article

‍Comment: “Additional Insights between Fermi- Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT”, K. A. Jackson, K. P. K. Withanage, and J. E. Peralta, J. Phys. Chem. A 123, 4322 (2019); link to the article

‍Perdew-Zunger self-interaction correction:  How wrong for uniform densities and large-Z atoms?  Biswajit Santra and John. P. Perdew, J. Chem. Phys. 150, 174106 (2019); link to the article

Stretched or noded orbital densities and self-interaction correction in density functional theory. 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 R. Zope, and John P. Perdew, J. Chem. Phys. 150, 174102 (2019); link to the article

Energy Efficient Formaldehyde Synthesis by Direct Hydrogenation of Carbon Monoxide by Direct Hydrogenation of Carbon Monoxide in Functionalized Metal-Organic Frameworks. Lin Li, Sen Zhang, Jonathan P. Ruffley, and J. Karl Johnson, ACS Sustainable Chem. Eng. 7, 2508 (2019); link to the article

Analytic Atomic Gradients in the Fermi- Löwdin obital self-interaction correction. K. Trepte, S. Schwalbe, T. Hahn, J. Kortus, D-y. Kao, Y. Yamamoto, T. Baruah, R. R. Zope, K. P. K. Withanage, J. E. Peralta, and K. A. Jackson, J. Comp. Chem. 40, 820 (2019); link to the article

COVER: The Effect of Topology in Lewis Pair Functionalized Metal Organic Frameworks on CO2 Adsorption and Hydrogenation, Jingyun Ye, Lin Li, and J. Karl Johnson, Catalysis Science & Technology, 8, 4609 (2018); link to the article - link to the news release

Shrinking self-interaction errors with the Fermi-Löwdin orbital self-interaction corrected density functional approximation, K. Sharkas, L. Li, K. Trepte, K. P. K. Withanage, R. P. Joshi, R. R. Zope, T. Baruah, J. K. Johnson, K. A. Jackson, and J. E. Peralta, J. Phys. Chem. A 122, 9307 (2018); link to the article

‍Fermi- Löwdin orbital self-interaction correction to magnetic exchange couplings. R. P. Joshi, K. Trepte, K. P. K. Withanage, K. Sharkas, Y. Yamamoto, L. Basurto, R. R. Zope, T. Baruah, K. A. Jackson, and J. E. Peralta,  J. Chem. Phys. 149, 164101 (2018); link to the article

On the question of the total energy in the Fermi- Löwdin orbital self-interaction correction method. Kushantha P. K. Withanage, Kai Trepte, Juan E. Peralta, Tunna Baruah, Rajendra Zope, and Koblar A. Jackson, J. Chem. Theory Comput. 14, 4122 (2018); link to the article

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li – Kr., D-y. Kao, K. Withanage, T. Hahn, J. Batool, J. Kortus, and K. Jackson, J. Chem. Phys. 147, 164107 (2017); link to the article