期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 11, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3080618
关键词
convergence; density functional theory; iterative methods; SCF calculations; variational techniques
资金
- CONACyT [60117-E, 180545, 200103]
A MinMax self-consistent-field (SCF) approach is derived in the framework of auxiliary density functional theory. It is shown that the SCF convergence can be guided by the fitting coefficients that arise from the variational fitting of the Coulomb potential. An in-core direct inversion of the iterative subspace (DIIS) algorithm is presented. Due to its reduced memory demand this new in-core DIIS method can be applied without overhead to very large systems with tens of thousands of basis and auxiliary functions. Due to the new DIIS error definition systems with fractional occupation numbers can be treated, too.
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