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Improved method for generating exchange-correlation potentials from electronic wave functions
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DOI：10.1063/1.4975990.png)
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摘要
En 中文
Ryabinkin, Kohut, and Staroverov (RKS) [Phys. Rev. Lett. 115, 083001 (2015)] devised an iterative method for reducing many-electron wave functions to Kohn-Sham exchange-correlation potentials, v(XC)(r). For a given type of wave function, the RKS method is exact (Kohn-Sham-compliant) in the basis-set limit; in a finite basis set, it produces an approximation to the corresponding basis-setlimit v(XC)(r). The original RKS procedure works very well for large basis sets but sometimes fails for commonly used (small and medium) sets. We derive a modification of the method's working equation that makes the RKS procedure robust for all Gaussian basis sets and increases the accuracy of the resulting exchange-correlation potentials with respect to the basis-set limit. Published by AIP Publishing.
Keyword:
KOHN-SHAM POTENTIALS
OPTIMIZED EFFECTIVE POTENTIALS
HARTREE-FOCK ENERGIES
GAUSSIAN-BASIS SETS
KOOPMANS THEOREM
MOLECULAR CALCULATIONS
IONIZATION-POTENTIALS
DENSITY FUNCTIONALS
ORBITAL ENERGIES
ATOMS
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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