Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities

Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP DFT). Simple CP approximations yield usefully accurate results for two-electron...

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Veröffentlicht in:Physical review letters 2020-12, Vol.125 (26), p.266401-266401, Article 266401
Hauptverfasser: McCarty, Ryan J, Perchak, Dennis, Pederson, Ryan, Evans, Robert, Qiu, Yiheng, White, Steven R, Burke, Kieron
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Sprache:eng
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Zusammenfassung:Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP DFT). Simple CP approximations yield usefully accurate results for 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 H_{2}, both major challenges. For warm dense matter, classical CP DFT calculations can overcome the convergence problems of Kohn-Sham DFT.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.125.266401