Total-energy global optimizations using nonorthogonal localized orbitals
نویسندگان
چکیده
منابع مشابه
Total-energy global optimizations using nonorthogonal localized orbitals.
An energy functional for orbital based O(N) calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1995
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.52.1640