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Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density.
On information and sufficiency
Solomon Kullback and Richard A Leibler · 1951
Earlier work this paper cites.
Inhomogeneous electron gas
Pierre Hohenberg and Walter Kohn · 1964
Earlier work this paper cites.
Improved lower bound on the indirect coulomb energy
Elliott H Lieb and Stephen Oxford · 1981
Earlier work this paper cites.
Density-functional exchange-energy approximation with correct asymptotic behavior
Axel D Becke · 1988
Earlier work this paper cites.
Development of the colle-salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, and Robert G Parr · 1988
Earlier work this paper cites.
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John P Perdew, John A Chevary, Sy H Vosko, Koblar A Jackson, Mark R Pederson, Dig J Singh, and Carlos Fiolhais · 1992
Earlier work this paper cites.
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Earlier work this paper cites.
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Subhas J Chakravorty, Steven R Gwaltney, Ernest R Davidson, Farid A Parpia, and Charlotte Froese p Fischer · 1993
Earlier work this paper cites.
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Philip J Stephens, Frank J Devlin, Cary F Chabalowski, and Michael J Frisch · 1994
Earlier work this paper cites.
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John P Perdew, Kieron Burke, and Matthias Ernzerhof · 1996
Earlier work this paper cites.
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Larry A Curtiss, Krishnan Raghavachari, Paul C Redfern, and John A Pople · 1997
Earlier work this paper cites.
Density-functional thermochemistry. v. systematic optimization of exchange-correlation functionals
Axel D Becke · 1997
Earlier work this paper cites.
Comment on “generalized gradient approximation made simple”
Yingkai Zhang and Weitao Yang · 1998
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BHLB Hammer, Lars Bruno Hansen, and Jens Kehlet Nørskov · 1999
Earlier work this paper cites.
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Carlo Adamo and Vincenzo Barone · 1999
Earlier work this paper cites.
Left-right correlation energy
Nicholas C Handy and Aron J Cohen · 2001
Earlier work this paper cites.
Climbing the density functional ladder: Nonempirical meta–generalized gradient approximation designed for molecules and solids
Jianmin Tao, John P Perdew, Viktor N Staroverov, and Gustavo E Scuseria · 2003
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Benjamin J Lynch, Yan Zhao, and Donald G Truhlar · 2003
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John P Perdew, Adrienn Ruzsinszky, Jianmin Tao, Viktor N Staroverov, Gustavo E Scuseria, and Gábor I Csonka · 2005
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JG Brandenburg, JE Bates, J Sun, and JP Perdew · 2016
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Density functional theory is straying from the path toward the exact functional
Michael G Medvedev, Ivan S Bushmarinov, Jianwei Sun, John P Perdew, and Konstantin A Lyssenko · 2017
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Lars Goerigk, Andreas Hansen, Christoph Bauer, Stephan Ehrlich, Asim Najibi, and Stefan Grimme · 2017
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Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V Krukau, Oleg A Vydrov, Artur F Izmaylov, and Gustavo E Scuseria · 2006
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Workhorse semilocal density functional for condensed matter physics and quantum chemistry
John P Perdew, Adrienn Ruzsinszky, Gábor I Csonka, Lucian A Constantin, and Jianwei Sun · 2009
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A consistent and accurate ab initio parametrization of density functional dispersion correction (dft-d) for the 94 elements h-pu
Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg · 2010
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W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles w4 data
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Effect of the damping function in dispersion corrected density functional theory
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New accurate reference energies for the g2/97 test set
Robin Haunschild and Wim Klopper · 2012
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‘diet gmtkn55’offers accelerated benchmarking through a representative subset approach
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Machine learning accurate exchange and correlation functionals of the electronic density
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Recent developments in the pyscf program package
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