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Measuring Density-Driven Errors Using Kohn-Sham Inversion
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DOI：10.1021/acs.jctc.0c00391.png)
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Abstract
En 中文
Kohn-Sham (KS) inversion, that is, the finding of the exact KS potential for a given density, is difficult in localized basis sets. We study the precision and reliability of several inversion schemes, finding estimates of density-driven errors at a useful level of accuracy. In typical cases of substantial density-driven errors, Hartree-Fock density functional theory (HF-DFT) is almost as accurate as DFT evaluated on CCSD(T) densities. A simple approximation in practical HF-DFT also makes errors much smaller than the density-driven errors being calculated. Two paradigm examples, stretched NaCl and the HO center dot Cl- radical, illustrate just how accurate HF-DFT is.
Keywords:
EXCHANGE-CORRELATION POTENTIALS
CORRELATED MOLECULAR CALCULATIONS
OPTIMIZED EFFECTIVE POTENTIALS
GAUSSIAN-BASIS SETS
HARTREE-FOCK
ELECTRON-DENSITIES
CORRELATION-ENERGY
WAVE-FUNCTIONS
ORBITAL ENERGIES
ATOMS
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