Scientific article
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Extension of frozen-density embedding theory for non-variational embedded wavefunctions

Published inJournal of Chemical Physics, vol. 150, no. 121101
Publication date2019
Abstract

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

Citation (ISO format)
ZECH, Alexander, DREUW, Andreas, WESOLOWSKI, Tomasz Adam. Extension of frozen-density embedding theory for non-variational embedded wavefunctions. In: Journal of Chemical Physics, 2019, vol. 150, n° 121101. doi: 10.1063/1.5089233
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Additional URL for this publicationhttp://aip.scitation.org/doi/10.1063/1.5089233
Journal ISSN0021-9606
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