Absolute-energy-minimum principles for linear-scaling electronic-structure calculations
نویسندگان
چکیده
منابع مشابه
Absolute-energy-minimum principles for linear-scaling electronic-structure calculations
Two absolute energy minimum principles are developed for first-principle linear-scaling electronic structure calculations. One is with a normalization constraint and the other without any constraint. The density matrix is represented by a set of nonorthogonal localized orbitals and an auxiliary matrix which at the minimum becomes a generalized inverse of the overlap matrix of the localized orbi...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1997
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.56.9294