Four-Component Density Matrix Renormalization Group
Chemical Physics
2014-06-03 v1 Strongly Correlated Electrons
Computational Physics
Quantum Physics
Abstract
We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational description of scalar-relativistic effects and spin-orbit coupling. Numerical results based on the four-component Dirac-Coulomb Hamiltonian are presented for the standard reference molecule for correlated relativistic benchmarks: thallium hydride.
Cite
@article{arxiv.1312.0970,
title = {Four-Component Density Matrix Renormalization Group},
author = {Stefan Knecht and Ors Legeza and Markus Reiher},
journal= {arXiv preprint arXiv:1312.0970},
year = {2014}
}
Comments
5 pages, 2 figures, 2 tables