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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