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Communication: Four-component density matrix renormalization group
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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.
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