Convergence acceleration techniques for non-Hermitian SCF problems
نویسندگان
چکیده
منابع مشابه
Convergence Acceleration Techniques for Non-Hermitian SCF Problems
Conventional convergence acceleration techniques for the SCF procedure like the direct inversion in the iterative subspace and the level-shifting can not be applied in the general case of non-Hermitian Fock operators. The commutator of the Fock matrix and the density matrix do not vanish upon convergence of nonHermitian SCF equations and hence the usual error vector choice is not applicable. In...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2009
ISSN: 0020-7608
DOI: 10.1002/qua.22103