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Theoretical and Computational Chemistry

Working Paper

What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

Tim Gould, Benjamin Libereles, John P. Perdew

Version 2 posted 18 December 2019

720

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Theoretical and Computational Chemistry

Review

Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions

Chandra Shahi, Rohan Maniar, Jinliang Ning, Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky

Version 1 posted 10 June 2024

132

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Theoretical and Computational Chemistry

Working Paper

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Saswata Dasgupta, Eleftherios Lambros, John Perdew, Francesco Paesani

Version 3 posted 05 October 2021

744

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Theoretical and Computational Chemistry

Review

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

Andrew Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi, Alexei Arbuznikov, Paul Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cances, Emily Carter, Pratim Chattaraj, Henry Chermette, Ilaria Ciofini, Daniel Crawford, Frank De Proft, John Dobson, Caludia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulous, Peter Gill, Paola Gori-Giorgi, Andreas Gorling, TIm Gould, Stefan Grimme, Oleg Gritsenko, Hans Jorgen Jensen, Erin Johnson, Robert Jones, Martin Kaupp, Andreas Koster, Leeor Kronik, Anna Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-Francois Loos, Neepa Maitra, Frank Neese, John Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor Staroverov, Jianwei Sun, Erik Tellgren, David Tozer, Sam Trickey, Carsten Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Wesolowski, Xin Xu, Weitao Yang

Version 2 posted 10 August 2022

4,930

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1

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Theoretical and Computational Chemistry

Working Paper

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?

Saswata Dasgupta, Chandra Shahi, Pradeep Bhetwal, John P. Perdew, Francesco Paesani

Version 1 posted 01 April 2022

1,336

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3

Citations

Theoretical and Computational Chemistry

Working Paper

How does HF-DFT achieve chemical accuracy for water clusters?

Aaron Kaplan, Chandra Shahi, Raj Sah, Pradeep Bhetwal, Bikash Kanungo, Vikram Gavini, John Perdew

Version 1 posted 26 April 2024

281

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6 results in John Perdew in Authors: John Perdew

What Do We Learn from the Classical Turning Surface of the Kohn-Sham Potential as Electron Number Is Varied Continuously?

Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?

How does HF-DFT achieve chemical accuracy for water clusters?

6 results in Authors: John Perdew