Extension of frozen-density embedding theory for non-variational embedded wavefunctions
In the original formulation, frozen-density embedding theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050-8053 (1993); T. A. Wesołowski, Phys. Rev. A 77, 012504 (2008)] concerns multi-level simulation methods in which variational methods are used to obtain the embedded NA-electron wavef...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
29 March 2019
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| In: |
The journal of chemical physics
Year: 2019, Jahrgang: 150, Heft: 12 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.5089233 |
| Online-Zugang: | Verlag, Volltext: https://doi.org/10.1063/1.5089233 Verlag, Volltext: https://aip.scitation.org/doi/10.1063/1.5089233 
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| Verfasserangaben: | Alexander Zech, Andreas Dreuw, and Tomasz A. Wesolowski |
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| 520 | |a In the original formulation, frozen-density embedding theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050-8053 (1993); T. A. Wesołowski, Phys. Rev. A 77, 012504 (2008)] concerns multi-level simulation methods in which variational methods are used to obtain the embedded NA-electron wavefunction. In this work, an implicit density functional for the total energy is constructed and used to derive a general expression for the total energy in methods in which the embedded NA electrons are treated non-variationally. The formula is exact within linear expansion in density perturbations. Illustrative numerical examples are provided. | ||
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