Determining factors for the accuracy of DMRG in chemistry

Chimia (Aarau). 2014;68(4):200-3. doi: 10.2533/chimia.2014.200.

Abstract

The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical chemistry. However, owing to its iterative numerical nature, pitfalls that can affect the accuracy of DMRG energies need to be circumvented. Here, after a brief introduction into this quantum chemical method, we discuss criteria that determine the accuracy of DMRG calculations.

Publication types

  • Research Support, Non-U.S. Gov't