Optimizing Hartree-Fock orbitals by the density-matrix renormalization group
Strongly Correlated Electrons
2010-10-20 v2 Other Condensed Matter
Chemical Physics
Computational Physics
Abstract
We have proposed a density-matrix renormalization group (DMRG) scheme to optimize the one-electron basis states of molecules. It improves significantly the accuracy and efficiency of the DMRG in the study of quantum chemistry or other many-fermion system with nonlocal interactions. For a water molecule, we find that the ground state energy obtained by the DMRG with only 61 optimized orbitals already reaches the accuracy of best quantum Monte Carlo calculation with 92 orbitals.
Cite
@article{arxiv.1002.1287,
title = {Optimizing Hartree-Fock orbitals by the density-matrix renormalization group},
author = {H. -G. Luo and M. -P. Qin and T. Xiang},
journal= {arXiv preprint arXiv:1002.1287},
year = {2010}
}
Comments
published version, 4 pages, 4 figures