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Title: Communication: Four-component density matrix renormalization group

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