Communication: four-component density matrix renormalization group

Communication: four-component density matrix renormalization group

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...

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Veröffentlicht in:The Journal of chemical physics 2014-01, Vol.140 (4), p.041101-041101
Hauptverfasser: Knecht, Stefan, Legeza, Örs, Reiher, Markus
Format: Artikel
Sprache:eng
Schlagworte:
ALGORITHMS
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
COUPLING
Density
DENSITY MATRIX
HAMILTONIANS
Organic chemistry
Quantum chemistry
Relativism
Relativistic effects
RELATIVISTIC RANGE
RENORMALIZATION
Spin-orbit interactions
Thallium
THALLIUM HYDRIDES
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Beschreibung
Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4862495