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
Format:	Artikel
Sprache:	eng
Schlagworte:	CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY Conditional probability Density functional theory density matrix renormalization group Dimers electronic structure Error correction Mathematical analysis Physics
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