An efficient orbital transformation method for electronic structure calculations
نویسندگان
چکیده
منابع مشابه
An efficient orbital transformation method for electronic structure calculations
An efficient method for the one-particle wave function optimization of medium and large systems is presented. It is based on a minimization of the energy functional using a new set of variables to perform orbital transformations. With this method convergence of the wave function is guaranteed. Preconditioners with different computational cost and efficiency have been constructed. Depending on t...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2003
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1543154