A MinMax self-consistent-field approach for auxiliary density functional theory.
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.
Köster
Andreas M
AM
Departamento de Quimica, CINVESTAV, Avenida Instituto Politecnico Nacional 2508, A.P. 14-740, Mexico D.F. 07000, Mexico. akoster@cinvestav.mx
Del Campo
Jorge M
JM
Janetzko
Florian
F
Zuniga-Gutierrez
Bernardo
B