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arXiv · 1312.0970

Four-Component Density Matrix Renormalization Group

Stefan Knecht·Ors Legeza·Markus Reiher
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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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Stefan Knecht, Ors Legeza, Markus Reiher. 2013-12-03. Four-Component Density Matrix Renormalization Group. https://doi.org/10.1063/1.4862495

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