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• W4381309563 abstract "The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional incorporates the short-range electron correlation effects missing in the basis set. This results in accelerated basis convergences of ground-state energies to the complete-basis-set limit. In this work, we extend the basis-set correction method to a linear-response formalism for calculating excited-state energies. We give the general linear-response equations as well as the more specific equations for configuration-interaction wave functions. As a proof of concept, we apply this approach to the calculations of excited-state energies in a one-dimensional two-electron model system with harmonic potential and a Dirac-delta electron-electron interaction. The results obtained with full-configuration-interaction wave functions expanded in a basis of Hermite functions and a local-density-approximation basis-set correction functional show that the present approach does not help in accelerating the basis convergence of excitation energies. However, we show that it significantly accelerates basis convergences of excited-state total energies." @default.
• W4381309563 created "2023-06-21" @default.
• W4381309563 creator A5050282598 @default.
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• W4381309563 date "2023-06-20" @default.
• W4381309563 modified "2023-09-25" @default.
• W4381309563 title "Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies" @default.
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• W4381309563 doi "https://doi.org/10.1063/5.0156317" @default.
• W4381309563 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37338026" @default.
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