Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

A.S.P. Gomes, C.R. Jacob, L. Visscher

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We present a simple and efficient embedding scheme for the wave-function based calculation of the energies of local excitations in large systems. By introducing an embedding potential obtained from density-functional theory (DFT) it is possible to describe the effect of an environment on local excitations of an embedded system in wave-function theory (WFT) calculations of the excitation energies. We outline the implementation of such a WFT-in-DFT embedding procedure employing the ADF, Dalton and DIRAC codes, where the embedded subsystem is treated with coupled cluster methods. We then evaluate this procedure in the calculation of the solvatochromic shift of acetone in water and of the f-f spectrum of NpO
Original languageEnglish
Pages (from-to)5353-5362
JournalPhysical Chemistry Chemical Physics - PCCP
Volume10
Issue number35
DOIs
Publication statusPublished - 2008

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