Conditional probability density functional theory
نویسندگان
چکیده
Conditional probability density functional theory (CP-DFT) determines the ground-state energy of a many-electron system by finding conditional from parallelizable series Kohn-Sham DFT calculations. By directly calculating densities, authors bypass need for an approximate exchange-correlation (XC) functional. CP-DFT is formally exact, but potentials are used in practice. We explore suitable approximation that satisfies many presented exact constraints and even properly dissociates neutral hydrogen chains.
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ژورنال
عنوان ژورنال: Physical review
سال: 2022
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.105.245138