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.
CHIMIA Vol. 68 No. 4(2014): Laureates of the SCS Fall Meeting 2013

Downloads

Published

2014-04-30

Issue

Vol. 68 No. 4 (2014): Laureates of the SCS Fall Meeting 2013

Section

Scientific Articles

License

Copyright (c) 2014 Swiss Chemical Society

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

[1]
S. F. Keller, M. Reiher, Chimia 2014, 68, 200, DOI: 10.2533/chimia.2014.200.