Four-Component Density Matrix Renormalization Group

Knecht, S. and Legeza, Örs and Reiher, M. (2014) Four-Component Density Matrix Renormalization Group. JOURNAL OF CHEMICAL PHYSICS, 140 (4). ISSN 0021-9606

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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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