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- W4382932210 endingPage "5703" @default.
- W4382932210 startingPage "5689" @default.
- W4382932210 abstract "Quantum-mechanical (QM) and classical embedding models approximate a supermolecular quantum-chemical calculation. This is particularly useful when the supermolecular calculation has a size that is out of reach for present QM models. Although QM and classical embedding methods share the same goal, they approach this goal from different starting points. In this study, we compare the polarizable embedding (PE) and frozen-density embedding (FDE) models. The former is a classical embedding model, whereas the latter is a density-based QM embedding model. Our comparison focuses on solvent effects on optical spectra of solutes. This is a typical scenario where super-system calculations including the solvent environment become prohibitively large. We formulate a common theoretical framework for PE and FDE models and systematically investigate how PE and FDE approximate solvent effects. Generally, differences are found to be small, except in cases where electron spill-out becomes problematic in the classical frameworks. In these cases, however, atomic pseudopotentials can reduce the electron-spill-out issue." @default.
- W4382932210 created "2023-07-04" @default.
- W4382932210 creator A5019979427 @default.
- W4382932210 creator A5023860061 @default.
- W4382932210 creator A5081168473 @default.
- W4382932210 creator A5083349108 @default.
- W4382932210 date "2023-07-03" @default.
- W4382932210 modified "2023-10-06" @default.
- W4382932210 title "Theoretical and Numerical Comparison of Quantum- and Classical Embedding Models for Optical Spectra" @default.
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