Determining Factors for the Accuracy of DMRG in Chemistry

Sebastian F. Keller; Markus Reiher

doi:10.2533/chimia.2014.200

Determining Factors for the Accuracy of DMRG in Chemistry

Authors

Sebastian F. Keller ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland
Markus Reiher ETH Zürich, Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland. markus.reiher@phys.chem.ethz.ch

DOI:

https://doi.org/10.2533/chimia.2014.200

Keywords:

Density matrix renormalization group (dmrg), Electron correlation, Quantum chemistry

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.