Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 133, Issue 3, Pages -Publisher
SPRINGER
DOI: 10.1007/s00214-013-1440-y
Keywords
Electron correlation; Size consistency; Size extensivity; Variational principle; Diagrams; Coupled-cluster theory; Moller-Plesset perturbation theory; Configuration-interaction theory
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Funding
- Nicolaus Copernicus University
- US Department of Energy, Office of Science, Basic Energy Sciences [DE-FG02-11ER16211]
- Polish Committee for Scientific Research MNiSW [N N204 560839]
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Why do variational electron-correlation methods such as truncated configuration-interaction methods tend to be non-size-consistent (non-size-extensive)? Why are size-consistent (size-extensive) methods such as Moller-Plesset perturbation and coupled-cluster methods non-variational? We conjecture that the variational and size-consistent properties are mutually exclusive in an ab initio electron-correlation method (which thus excludes the Hartree-Fock and density-functional methods). We analyze some key examples that support the truth of this conjecture.
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