Communication: Four-component density matrix renormalization group
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.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- January 2014
- DOI:
- 10.1063/1.4862495
- arXiv:
- arXiv:1312.0970
- Bibcode:
- 2014JChPh.140d1101K
- Keywords:
-
- Physics - Chemical Physics;
- Condensed Matter - Strongly Correlated Electrons;
- Physics - Computational Physics;
- Quantum Physics
- E-Print:
- 5 pages, 2 figures, 2 tables