☆ 4.7 Article

Chemical accuracy with σ-functionals for the Kohn-Sham correlation energy optimized for different input orbitals and eigenvalues

JOURNAL OF CHEMICAL PHYSICS (2021)

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Summary: The introduced sigma-Functionals are based on the ACFD theorem and optimized for reaction and transition state energies, achieving accuracies close to 1 kcal/mol and approaching chemical accuracy. With mean absolute deviation of 1.25 kcal/mol for 10,966 reactions, the approach is more accurate than dRPA methods and comparable to high-level wave function methods. Non-covalent binding energies are also accurately predicted to within a few tenths of a kcal/mol. The method is highly efficient, requiring less computational time than a density-functional calculation with a hybrid functional and can be easily implemented in existing dRPA codes.

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