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Quantum Chemistry
Four-Component Density Matrix Renormalization Group
arXiv
Authors: Stefan Knecht, Ors Legeza, Markus Reiher
Year
2013
Paper ID
31608
Status
Preprint
Abstract Read
~2 min
Abstract Words
50
Citations
N/A
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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- We present the first implementation of the relativistic quantum chemical two- and four-component density matrix renormalization group algorithm that includes a variational...
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