Fast periodic Gaussian density fitting by range separation.

Abstract

We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in real space and the long-range part in reciprocal space. With a few algorithmic optimizations, we show that this new method-which we call range-separated GDF (RSGDF)-scales sublinearly to linearly with the number of k-points for small to medium-sized k-point meshes that are commonly used in periodic calculations with electron correlation. Numerical results on a few three-dimensional solids show about ten-fold speedups over the previously developed GDF with little precision loss. The error introduced by RSGDF is about 10-5Eh in the converged Hartree-Fock energy with default auxiliary basis sets and can be systematically reduced by increasing the size of the auxiliary basis with little extra work.