A combined density functional and configuration interaction method
نویسندگان
چکیده
منابع مشابه
A Combined Density Functional and Configuration Interaction Method
Correlation energies are divided into two parts. One contribution is given by a configuration interaction calculation in the space of the natural orbitals with occupation numbers larger than an arbitrary threshold u. The remaining part is obtained from a u-dependent functional of the electronic density. Representative examples (for which the existing spin-density functionals fail) are (1) the c...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 1988
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.560340811