arXiv:1312.0970 · The Journal of Chemical Physics

Communication: Four-component density matrix renormalization group

Stefan Knecht, Örs Legeza, Markus Reiher

Published Jan 22, 2014• 94 citations

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.

DOI: 10.1063/1.4862495

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