Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4862495
Keywords
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Funding
- SNF [200020_144458/1]
- OTKA [K100908, NN110360]
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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. (C) 2014 AIP Publishing LLC.
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