Neural-network Kohn-Sham exchange-correlation potential and its out-of-training transferability

The Journal of Chemical Physics ◽

10.1063/1.5029279 ◽

2018 ◽

Vol 148 (24) ◽

pp. 241737 ◽

Author(s):

Ryo Nagai ◽

Ryosuke Akashi ◽

Shu Sasaki ◽

Shinji Tsuneyuki

Keyword(s):

Neural Network ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential

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Toward the Exact Exchange–Correlation Potential: A Three-Dimensional Convolutional Neural Network Construct

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.9b02838 ◽

2019 ◽

Vol 10 (22) ◽

pp. 7264-7269 ◽

Author(s):

Yi Zhou ◽

Jiang Wu ◽

Shuguang Chen ◽

GuanHua Chen

Keyword(s):

Neural Network ◽

Convolutional Neural Network ◽

Three Dimensional ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

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Electronic Structure of Molecules, Surfaces, and Molecules on Surfaces with the Local Modified Becke–Johnson Exchange–Correlation Potential

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00255 ◽

2021 ◽

Author(s):

Tomáš Rauch ◽

Miguel A. L. Marques ◽

Silvana Botti

Keyword(s):

Electronic Structure ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Structure Of Molecules ◽

Correlation Potential

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Exact exchange-correlation potential of effectively interacting Kohn-Sham systems

Physical Review A ◽

10.1103/physreva.101.012510 ◽

2020 ◽

Vol 101 (1) ◽

Author(s):

Shunsuke A. Sato ◽

Angel Rubio

Keyword(s):

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

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Influence of the exchange-correlation potential in methods based on time-dependent density-functional theory

Physical Review A ◽

10.1103/physreva.88.042513 ◽

2013 ◽

Vol 88 (4) ◽

Author(s):

P. Bleiziffer ◽

A. Heßelmann ◽

C. J. Umrigar ◽

Andreas Görling

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

Dependent Density

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Comment on ‘‘Quantum-mechanical interpretation of the exchange-correlation potential of Kohn-Sham density-functional theory’’

Physical Review Letters ◽

10.1103/physrevlett.65.276 ◽

1990 ◽

Vol 65 (2) ◽

pp. 276-276 ◽

Author(s):

Mark Rasolt ◽

D. J. W. Geldart

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Quantum Mechanical ◽

Functional Theory ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

Mechanical Interpretation

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Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

Theoretical Chemistry Accounts ◽

10.1007/s00214-003-0564-x ◽

2004 ◽

Vol 111 (1) ◽

pp. 56-56 ◽

Author(s):

M. Swart ◽

J.G. Snijders

Keyword(s):

Basis Set ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Relativistic Corrections ◽

Correlation Potential ◽

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Effect of exchange–correlation potential on the plasmon dispersions in a doped symmetrical double quantum well

physica status solidi (b) ◽

10.1002/pssb.200642280 ◽

2007 ◽

Vol 244 (2) ◽

pp. 635-641 ◽

Author(s):

E. Şenadım Tüzemen ◽

A. Turkoglu ◽

Y. Ergun ◽

I. Sokmen ◽

B. Tanatar

Keyword(s):

Quantum Well ◽

Double Quantum ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Double Quantum Well ◽

Correlation Potential

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Toward the construction of an exchange-correlation potential in electronic-structure calculations of two-particle states in solids

Electron Correlations and Materials Properties 2 ◽

10.1007/978-1-4757-3760-8_19 ◽

2002 ◽

pp. 325-339

Author(s):

A. Gonis

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

Structure Calculations

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Uniform electron gas limit of an exact expression for the Kohn–Sham exchange-correlation potential

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2303-3 ◽

2018 ◽

Vol 137 (9) ◽

Author(s):

Viktor N. Staroverov

Keyword(s):

Electron Gas ◽

Exact Expression ◽

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential ◽

Uniform Electron Gas

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Exchange-correlation potential with a proper long-range behavior for harmonically confined electron droplets

Physical Review B ◽

10.1103/physrevb.82.195124 ◽

2010 ◽

Vol 82 (19) ◽

Author(s):

S. Pittalis ◽

E. Räsänen

Keyword(s):

Exchange Correlation ◽

Exchange Correlation Potential ◽

Correlation Potential

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