期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3667198
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-
资金
- Office of Basic Energy Sciences, U.S. Department of Energy [DE-FG02-10ER16196, DE-AC02-98CH10886]
Approximate molecular calculations via standard Kohn-Sham density functional theory are exactly reproduced by performing self-consistent calculations on isolated fragments via partition density functional theory [P. Elliott, K. Burke, M. H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501 (2010)]. We illustrate this with the binding curves of small diatomic molecules. We find that partition energies are in all cases qualitatively similar and numerically close to actual binding energies. We discuss qualitative features of the associated partition potentials. (C) 2011 American Institute of Physics. [doi:10.1063/1.3667198]
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