We present a formalism for density fitting, a widely used method in molecular context, to approximate the electron repulsion integrals between local densities in periodic systems. An efficient treatment is achieved through a separation of the fitting into a reciprocal space part, done with an extended, but momentless fitting basis set, and a direct space part with a small, local set of usual Gaussian-type orbitals. This approach can be applied to periodic Hartree-Fock, Kohn-Sham, post-Hartree-Fock correlation, etc. methods. We demonstrate the efficiency of the method in the periodic local Møller-Plesset perturbation theory of the second order, which in the conventional formulation is for crystals very expensive.

Fitting of local densities in periodic systems

MASCHIO, LORENZO;
2008

Abstract

We present a formalism for density fitting, a widely used method in molecular context, to approximate the electron repulsion integrals between local densities in periodic systems. An efficient treatment is achieved through a separation of the fitting into a reciprocal space part, done with an extended, but momentless fitting basis set, and a direct space part with a small, local set of usual Gaussian-type orbitals. This approach can be applied to periodic Hartree-Fock, Kohn-Sham, post-Hartree-Fock correlation, etc. methods. We demonstrate the efficiency of the method in the periodic local Møller-Plesset perturbation theory of the second order, which in the conventional formulation is for crystals very expensive.
78
073102
-
http://prb.aps.org/abstract/PRB/v78/i7/e073102
Maschio Lorenzo; Usvyat Denis
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2318/73052
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