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.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry