Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment
Chemical Physics
2015-02-02 v1 Strongly Correlated Electrons
Computational Physics
Quantum Physics
Abstract
We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.
Keywords
Cite
@article{arxiv.1409.1953,
title = {Self-Consistent Embedding of Density-Matrix Renormalization Group Wavefunctions in a Density Functional Environment},
author = {Thomas Dresselhaus and Johannes Neugebauer and Stefan Knecht and Sebastian Keller and Yingjin Ma and Markus Reiher},
journal= {arXiv preprint arXiv:1409.1953},
year = {2015}
}
Comments
4 pages, 3 figures