期刊
CHEMICAL PHYSICS LETTERS
卷 470, 期 4-6, 页码 347-352出版社
ELSEVIER
DOI: 10.1016/j.cplett.2009.01.072
关键词
-
资金
- Department of Energy, Basic Energy Sciences
We present an extension of our embedded configuration interaction method [P. Huang, E. A. Carter, J. Chem. Phys. 125 (2006) 084102], which models localized phenomena in metallic crystals as a finite cluster, embedded in an effective potential derived from orbital-free density functional theory. Here we extend the previous pseudopotential implementation to a frozen core, all-electron description of the background. Benchmark studies of the all-electron formulation are presented and compared with pseudopotential-based embedding for a Cu-2 dimer in Cu(1 1 1) and a Co adatom on Cu(1 1 1). Although we find subtle differences between the two methods, the same conclusions are reached, thereby validating the new all-electron formulation. (C) 2009 Elsevier B. V. All rights reserved.
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