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- W3002830519 endingPage "044105" @default.
- W3002830519 startingPage "044105" @default.
- W3002830519 abstract "The Bethe-Salpeter equation (BSE) based on GW quasiparticle levels is a successful approach for calculating the optical gaps and spectra of solids and also for predicting the neutral excitations of small molecules. We here present an all-electron implementation of the GW+BSE formalism for molecules, using numeric atom-centered orbital (NAO) basis sets. We present benchmarks for low-lying excitation energies for a set of small organic molecules, denoted in the literature as Thiel's set. Literature reference data based on Gaussian-type orbitals are reproduced to about one meV precision for the molecular benchmark set, when using the same GW quasiparticle energies and basis sets as the input to the BSE calculations. For valence correlation consistent NAO basis sets, as well as for standard NAO basis sets for ground state density-functional theory with extended augmentation functions, we demonstrate excellent convergence of the predicted low-lying excitations to the complete basis set limit. A simple and affordable augmented NAO basis set denoted tier2+aug2 is recommended as a particularly efficient formulation for production calculations. We finally demonstrate that the same convergence properties also apply to linear-response time-dependent density functional theory within the NAO formalism." @default.
- W3002830519 created "2020-01-30" @default.
- W3002830519 creator A5050792689 @default.
- W3002830519 creator A5051481992 @default.
- W3002830519 creator A5060189960 @default.
- W3002830519 creator A5061281482 @default.
- W3002830519 creator A5065530872 @default.
- W3002830519 creator A5069200214 @default.
- W3002830519 creator A5072172171 @default.
- W3002830519 date "2020-01-31" @default.
- W3002830519 modified "2023-10-16" @default.
- W3002830519 title "All-electron <i>ab initio</i> Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals" @default.
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