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• W2912953730 endingPage "1101" @default.
• W2912953730 startingPage "1089" @default.
• W2912953730 abstract "Density functional theory (DFT) is the method of choice for predicting structures and reaction energies of molecular systems. However, it remains a daunting task to systematically improve the accuracy of an approximate density functional. The recently proposed many-pair expansion (MPE) [Phys. Rev. B 2016, 93, 201108] is a density functional hierarchy that systematically corrects any deficiencies of an approximate functional to converge to the exact energy, and was shown to give accurate results for lattice models. In this work, we extend MPE to molecular systems and implement it using Gaussian basis sets. The self-attractive Hartree (SAH) decomposition [J. Chem. Theory Comput. 2018, 14, 92–103] is employed to generate localized v-representable pair densities for performing MPE calculations. We demonstrate that MPE at the second order (MPE2) already predicts accurate molecular and reaction energies for a series of small molecules and hydrogen chains, with the EXX functional as its starting point. We also show that MPE correctly describes the symmetric bond breaking in hydrogen rings, indicating its ability to remove strong correlation errors. MPE thus provides a promising framework to systematically improve density functional calculations of molecules." @default.
• W2912953730 created "2019-02-21" @default.
• W2912953730 creator A5012778333 @default.
• W2912953730 creator A5038038703 @default.
• W2912953730 creator A5044990845 @default.
• W2912953730 date "2019-01-28" @default.
• W2912953730 modified "2023-09-29" @default.
• W2912953730 title "Implementation of the Many-Pair Expansion for Systematically Improving Density Functional Calculations of Molecules" @default.
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