Sliced Basis Density Matrix Renormalization Group for Electronic Structure.

Abstract

We introduce a hybrid approach to applying the density matrix renormalization group to continuous systems, combining a grid approximation along one direction with a finite Gaussian basis set for the remaining two directions. This approach is especially useful for chainlike molecules, where the grid is used in the long direction. For hydrogen chain systems, the computational time scales approximately linearly with the number of atoms, as we show with near-exact minimal basis set calculations with up to 1000 atoms. The linear scaling comes from both the localization of the basis and a compression method for the long-ranged two-electron interaction. For shorter hydrogen chains, we show results with up to triple-ζ bases.