The Journal of Physical Chemistry Letters

Post-Density Matrix Renormalization Group Methods for Describing Dynamic Electron Correlation with Large Active Spaces

Yifan Cheng, Zhaoxuan Xie, Haibo Ma

Published Jan 20, 2022• 44 citations

Abstract

The ab initio density matrix renormalization group (DMRG) method has been well-established and has become one of the most accurate numerical methods for the precise electronic structure solution of large active spaces. In the past few years, to capture the missing dynamic correlation, various post-DMRG approaches have been proposed through the combination of DMRG and multireference quantum chemical methods or density functional theory. With this in mind, this work provides a brief overview of ab initio DMRG principles and the new developments within post-DMRG methods. For clarity, post-DMRG methods are classified into two main categories depending on whether high-order n -electron reduced density matrices are used, and their merits and disadvantages are properly discussed. Finally, we conclude by discussing unsolved bottlenecks and giving development perspectives of post-DMRG approaches, which are expected to yield quantitative descriptions of complex electronic structures in large strongly correlated molecules and materials.

DOI: 10.1021/acs.jpclett.1c04078

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