Lazy skip lists, a new algorithm for fast hybridization-expansion quantum Monte Carlo

Abstract

The solution of a generalized impurity model lies at the heart of electronic structure calculations with dynamical mean-field theory (DMFT). In the strongly-correlated regime, the method of choice for solving the impurity model is the hybridization expansion continuous time quantum Monte Carlo(CT-HYB). Enhancements to the CT-HYB algorithm are critical for bringing new physical regimes within reach of current computational power. Taking advantage of the fact that the bottleneck in the algorithm is a product of hundreds of matrices, we present optimizations based on the introduction and combination of two concepts of more general applicability: a) skip lists and b) fast rejection of proposed configurations based on matrix bounds. Considering two very different test cases with $d$ electrons, we find speedups of $\sim 25$ up to $\sim 500$ compared to the direct evaluation of the matrix product. Even larger speedups are likely with $f$ electron systems and with clusters of correlated atoms.