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• W3197200152 abstract "Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [Grimme, S. J. Chem. Phys. 2013, 138, 244104], we describe a simplified approach to excited-state calculations within the GW approximation to the self-energy and the Bethe-Salpeter equation (BSE), which we call sGW/sBSE. The primary simplification to the electron repulsion integrals yields the same structure as with tensor hypercontraction, such that our method has a storage requirement that grows quadratically with system size and computational timing that grows cubically with system size. The performance of sGW is tested on the ionization potential of the molecules in the GW100 test set, for which it differs from ab initio GW calculations by only 0.2 eV. The performance of sBSE (based on the sGW input) is tested on the excitation energies of molecules in Thiel's set, for which it differs from ab initio GW/BSE calculations by about 0.5 eV. As examples of the systems that can be routinely studied with sGW/sBSE, we calculate the band gap and excitation energy of hydrogen-passivated silicon nanocrystals with up to 2650 electrons in 4678 spatial orbitals and the absorption spectra of two large organic dye molecules with hundreds of atoms." @default.
• W3197200152 created "2021-09-13" @default.
• W3197200152 creator A5017031564 @default.
• W3197200152 creator A5043816577 @default.
• W3197200152 creator A5081585338 @default.
• W3197200152 date "2022-05-11" @default.
• W3197200152 modified "2023-09-27" @default.
• W3197200152 title "Simplified GW/BSE Approach for Charged and Neutral Excitation Energies of Large Molecules and Nanomaterials" @default.
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• W3197200152 doi "https://doi.org/10.1021/acs.jctc.2c00087" @default.
• W3197200152 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35544591" @default.
• W3197200152 hasPublicationYear "2022" @default.
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