期刊
JOURNAL OF CHEMICAL PHYSICS
卷 135, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3624609
关键词
density functional theory; ground states
资金
- German Research Foundation (DFG) [RO 3894/1-1]
- Polish Ministry of Science and Higher Education [N N204 159036]
Open-shell reduced density matrix functional theory is established by investigating the domain of the exact functional. For spin states that are the ground state, a particularly simple set is found to be the domain. It cannot be generalized to other spin states. A number of conditions satisfied by the exact density matrix functional is formulated and tested for approximate functionals. The exact functional does not suffer from fractional spin error, which is the source of the static correlation error in dissociated molecules. We prove that a simple approximation (called the Buijse-Baerends functional, Muller or square root functional) has a non-positive fractional spin error. In the case of the H atom the error is zero. Numerical results for a few atoms are given for approximate density and density matrix functionals as well as a recently developed range-separated combination of both. (C) 2011 American Institute of Physics. [doi:10.1063/1.3624609]
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