Communication: Four-component density matrix renormalization group

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  • Stefan Knecht
    Laboratory of Physical Chemistry 1 ETH Zürich, , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland
  • Örs Legeza
    Strongly Correlated Systems “Lendület” Research Group 2 , Wigner Research Center for Physics, H-1525 Budapest, Hungary
  • Markus Reiher
    Laboratory of Physical Chemistry 1 ETH Zürich, , Vladimir-Prelog-Weg 2, 8093 Zürich, Switzerland

抄録

<jats:p>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.</jats:p>

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