Communication

Four-component density matrix renormalization group

Stefan Knecht, O. Legeza, Markus Reiher

Research output: Contribution to journalArticle

39 Citations (Scopus)

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.

Original languageEnglish
Article number041101
JournalThe Journal of Chemical Physics
Volume140
Issue number4
DOIs
Publication statusPublished - 2014

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Hamiltonians
Thallium
Hydrides
Orbits
communication
Molecules
Communication
thallium
relativistic effects
hydrides
scalars
orbits
molecules

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Communication : Four-component density matrix renormalization group. / Knecht, Stefan; Legeza, O.; Reiher, Markus.

In: The Journal of Chemical Physics, Vol. 140, No. 4, 041101, 2014.

Research output: Contribution to journalArticle

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