Communication: Fourcomponent density matrix renormalization group
Abstract
We present the first implementation of the relativistic quantum chemical two and fourcomponent density matrix renormalization group algorithm that includes a variational description of scalarrelativistic effects and spinorbit coupling. Numerical results based on the fourcomponent DiracCoulomb 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
 EPrint:
 5 pages, 2 figures, 2 tables