McCarty Ryan J, Perchak Dennis, Pederson Ryan, Evans Robert, Qiu Yiheng, White Steven R, Burke Kieron
Department of Chemistry, University of California, Irvine, California 92697, USA.
Department of Physics and Astronomy, University of California, Irvine, California 92697, USA.
Phys Rev Lett. 2020 Dec 31;125(26):266401. doi: 10.1103/PhysRevLett.125.266401.
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.
