Determining Factors for the Accuracy of DMRG in Chemistry
Chemical Physics
2014-05-13 v1 Strongly Correlated Electrons
Computational Physics
Quantum Physics
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, pit falls, 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.
Keywords
Cite
@article{arxiv.1401.5497,
title = {Determining Factors for the Accuracy of DMRG in Chemistry},
author = {Sebastian F. Keller and Markus Reiher},
journal= {arXiv preprint arXiv:1401.5497},
year = {2014}
}
Comments
16 pages, 2 figures, 1 table