Four-Component Density Matrix Renormalization Group
classification
⚛️ physics.chem-ph
cond-mat.str-elphysics.comp-phquant-ph
keywords
four-componentdensitygroupmatrixrelativisticrenormalizationalgorithmbenchmarks
read the original 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.
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