Artículos de revistas
On The Computation Of Large-scale Self-consistent-field Iterations
Registro en:
Journal Of Mathematical Chemistry . Springer, v. 55, p. 1158 - 1172, 2017.
0259-9791
1572-8897
WOS:000399151000003
10.1007/s10910-017-0731-2
Autor
Gomes
F. M.; Martinez
J. M.; Raydan
M.
Institución
Resumen
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) The computation of the subspace spanned by the eigenvectors associated to the N lowest eigenvalues of a large symmetric matrix (or, equivalently, the projection matrix onto that subspace) is a difficult numerical linear algebra problem when the dimensions involved are very large. These problems appear when one employs the self-consistent-field fixed-point algorithm or its variations for electronic structure calculations, which requires repeated solutions of the problem for different data, in an iterative context. The naive use of consolidated packages as Arpack does not lead to practical solutions in large-scale cases. In this paper we combine and enhance well-known purification iterative schemes with a specialized use of Arpack (or any other eigen-package) to address these large-scale challenging problems. 55 5 1158 1172 PRONEX-CNPq/FAPERJ [E-26/111.449/2010-APQ1] FAPESP [2010/10133-0, 2013/05475-7, 2013/07375-0] National Project on Industrial Mathematics CNPq [400926/2013-0] Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)