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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container_issue 26
container_start_page 266401
container_title Physical review letters
container_volume 125
creator McCarty, Ryan J
Perchak, Dennis
Pederson, Ryan
Evans, Robert
Qiu, Yiheng
White, Steven R
Burke, Kieron
description 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.
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source American Physical Society Journals; EZB-FREE-00999 freely available EZB journals
subjects CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Conditional probability
Density functional theory
density matrix renormalization group
Dimers
electronic structure
Error correction
Mathematical analysis
Physics
title Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities
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