An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces

2018/03/27 by Sheng Guo, Zhendong Li, Garnet Kin-Lic Chan · 1 citation
Physics and Astronomy · #physics.chem-ph

paper · pdf · doi:10.1063/1.5031140

arxiv created 2018/03/27 · arxiv updated 2018/08/01

Abstract

We present an efficient stochastic algorithm for the recently introduced perturbative density matrix renormalization group (p-DMRG) method for large active spaces. The stochastic implementation bypasses the computational bottleneck involved in solving the first order equation in the earlier deterministic algorithm. We demonstrate the efficiency and accuracy of the algorithm on the C₂ and Cr₂ molecular benchmark systems.

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