Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities (bibtex)
by Ryan J. McCarty, Dennis Perchak, Ryan Pederson, Robert Evans, Yiheng Qiu, Steven R. White and Kieron Burke
Abstract:
Accurate ground-state energies are the focus of most electronic structure calculations. Such energies can, in principle, be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT), without approximating the energy directly. Simple CP approximations yield usefully accurate results for a broad range of systems: two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP-DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges in standard density functional theory. Orbital free CP-DFT may be ideal for warm dense matter simulations
Reference:
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities Ryan J. McCarty, Dennis Perchak, Ryan Pederson, Robert Evans, Yiheng Qiu, Steven R. White and Kieron Burke, Submitted (2020).
Bibtex Entry:
@article{MPPE20,
	Pub-num 	   = {202},
	Title 		   = {Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities},
	Author 		   = {Ryan J. McCarty and Dennis Perchak and Ryan Pederson and Robert Evans and Yiheng Qiu and Steven R. White and Kieron Burke},
	Abstract 	   = {Accurate ground-state energies are the focus of most electronic structure calculations. Such energies can, in principle, be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT), without approximating the energy directly. Simple CP approximations yield usefully accurate results for a broad range of systems: two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP-DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges in standard density functional theory. Orbital free CP-DFT may be ideal for warm dense matter simulations},
%%	Doi 		   = {},
%%	Issn		   = {},
	Year 		   = {2020},
	Month 		   = {7},
	Journal		   = {Submitted},
%%	Volume 		   = {},
%%	Issue 		   = {},
%%	Number 		   = {},
%%	Pages 		   = {8},
%%	Publisher 	   = {},
%%	Url 		   = {},
	arXiv		   = {2007.01890},
%%	keywords 	   = {}
}
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