Kohn—Sham density-functional theory within a finite basis set
نویسندگان
چکیده
منابع مشابه
Kohn-Sham density-functional theory within a finite basis set
The Kohn-Sham self-consistent equations, urnig a finite orbital basis expansion, are formulated for exchangecodation functionals which depend on local densities and their gradients. It is shown that these can be solved iteratively without evaluation of density Hessians. A general expression is given for the energy gradient (with respect to nuclear motion) after self-consistency has been achieved.
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1992
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85009-y