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- W4386069022 abstract "First-principles calculations for electrochemistry require accurate treatment of both electronic structure and solvation. The perturbative GW approximation starting from density functional theory (DFT) calculations accurately models materials systems with varying dimensionality. Continuum solvation models enable efficient treatment of solvation effects in DFT calculations, but their applications with beyond-DFT electronic structure methods such as GW have been limited. Here, we introduce the frequency-dependent liquid polarizability from a nonlocal continuum solvation model in the screened Coulomb interaction of full-frequency GW calculations with a solvated DFT starting point. We show that the liquid screening contributions substantially reduce the HOMO–LUMO gap of molecules by 3–5 eV, while solvent effects on the DFT starting point negligibly impact the GW gap. The resulting framework facilitates the simultaneous electronic and solvation accuracy needed for first-principles electrochemistry." @default.
- W4386069022 created "2023-08-23" @default.
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- W4386069022 date "2023-08-22" @default.
- W4386069022 modified "2023-09-25" @default.
- W4386069022 title "Impact of solvation on the GW quasiparticle spectra of molecules" @default.
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- W4386069022 doi "https://doi.org/10.1063/5.0160173" @default.
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