Efficient recursion method for inverting an overlap matrix
نویسندگان
چکیده
منابع مشابه
Efficient Recursion Method for Inverting Overlap Matrix
A new O(N) algorithm based on a recursion method, in which the computational effort is proportional to the number of atoms N , is presented for calculating the inverse of an overlap matrix which is needed in electronic structure calculations with the the non-orthogonal localized basis set. This efficient inverting method can be incorporated in several O(N) methods for diagonalization of a gener...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.64.195110