Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
نویسندگان
چکیده
منابع مشابه
Embedding wave function theory in density functional theory.
We present a framework for embedding a highly accurate coupled-cluster calculation within a larger density functional calculation. We use a perturbative buffer to help insulate the coupled-cluster region from the rest of the system. Regions are defined, not in real space, but in Hilbert space, though connection between the two can be made by spatial localization of single-particle orbitals. Rel...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2008
ISSN: 1463-9076,1463-9084
DOI: 10.1039/b805739g