期刊
PHYSICAL REVIEW LETTERS
卷 125, 期 26, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.125.266401
关键词
-
资金
- University of California President's Postdoctoral Fellowship
- DOE [DE-FG02-08ER46496, DE-SC0008696]
- Leverhulme Trust [EM 2020-029/4]
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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