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• W3119187628 abstract "We introduce new functionals for the Kohn–Sham correlation energy that are based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem and are named σ-functionals. Like in the well-established direct random phase approximation (dRPA), σ-functionals require as input exclusively eigenvalues σ of the frequency-dependent KS response function. In the new functionals, functions of σ replace the σ-dependent dRPA expression in the coupling-constant and frequency integrations contained in the ACFD theorem. We optimize σ-functionals with the help of reference sets for atomization, reaction, transition state, and non-covalent interaction energies. The optimized functionals are to be used in a post-self-consistent way using orbitals and eigenvalues from conventional Kohn–Sham calculations employing the exchange–correlation functional of Perdew, Burke, and Ernzerhof. The accuracy of the presented approach is much higher than that of dRPA methods and is comparable to that of high-level wave function methods. Reaction and transition state energies from σ-functionals exhibit accuracies close to 1 kcal/mol and thus approach chemical accuracy. For the 10 966 reactions of the W4-11RE reference set, the mean absolute deviation is 1.25 kcal/mol compared to 3.21 kcal/mol in the dRPA case. Non-covalent binding energies are accurate to a few tenths of a kcal/mol. The presented approach is highly efficient, and the post-self-consistent calculation of the total energy requires less computational time than a density-functional calculation with a hybrid functional and thus can be easily carried out routinely. σ-Functionals can be implemented in any existing dRPA code with negligible programming effort." @default.
• W3119187628 created "2021-01-18" @default.
• W3119187628 creator A5005731986 @default.
• W3119187628 creator A5023114015 @default.
• W3119187628 creator A5067224843 @default.
• W3119187628 date "2021-01-05" @default.
• W3119187628 modified "2023-09-26" @default.
• W3119187628 title "Toward chemical accuracy at low computational cost: Density-functional theory with <i> <b> <i>σ</i> </b> </i>-functionals for the correlation energy" @default.
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