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Title: Communication: Four-component density matrix renormalization group

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.

Authors:
;  [1];  [2]
  1. ETH Zürich, Laboratory of Physical Chemistry, Vladimir-Prelog-Weg 2, 8093 Zürich (Switzerland)
  2. Strongly Correlated Systems “Lendület” Research Group, Wigner Research Center for Physics, H-1525 Budapest (Hungary)
Publication Date:
OSTI Identifier:
22255242
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALGORITHMS; COUPLING; DENSITY MATRIX; HAMILTONIANS; RELATIVISTIC RANGE; RENORMALIZATION; THALLIUM HYDRIDES

Citation Formats

Knecht, Stefan, E-mail: stefan.knecht@phys.chem.ethz.ch, Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch, and Legeza, Örs, E-mail: legeza.ors@wigner.mta.hu. Communication: Four-component density matrix renormalization group. United States: N. p., 2014. Web. doi:10.1063/1.4862495.
Knecht, Stefan, E-mail: stefan.knecht@phys.chem.ethz.ch, Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch, & Legeza, Örs, E-mail: legeza.ors@wigner.mta.hu. Communication: Four-component density matrix renormalization group. United States. doi:10.1063/1.4862495.
Knecht, Stefan, E-mail: stefan.knecht@phys.chem.ethz.ch, Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch, and Legeza, Örs, E-mail: legeza.ors@wigner.mta.hu. Tue . "Communication: Four-component density matrix renormalization group". United States. doi:10.1063/1.4862495.
@article{osti_22255242,
title = {Communication: Four-component density matrix renormalization group},
author = {Knecht, Stefan, E-mail: stefan.knecht@phys.chem.ethz.ch and Reiher, Markus, E-mail: markus.reiher@phys.chem.ethz.ch and Legeza, Örs, E-mail: legeza.ors@wigner.mta.hu},
abstractNote = {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.},
doi = {10.1063/1.4862495},
journal = {Journal of Chemical Physics},
number = 4,
volume = 140,
place = {United States},
year = {Tue Jan 28 00:00:00 EST 2014},
month = {Tue Jan 28 00:00:00 EST 2014}
}