Density Matrix Renormalization Group for ab initio Calculations and Associated Dynamic Correlation Methods: A Review of Theory and Applications

摘要

The recent advent of the density matrix renormalization group (DMRG) theory has delivered a new capability to compute multireference (MR) wave function with large configuration space, which far exceeds the limitation of conventional approaches. Here, we provide an overview of our recent work on the developments of ab initio DMRG methods in the context of the active space approaches and their applications to MR chemical systems. (c) 2014 Wiley Periodicals, Inc.