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Relativistic Hamiltonians for Chemistry: A Primer

  1. Prof. Trond Saue*

Article first published online: 11 NOV 2011

DOI: 10.1002/cphc.201100682

Issue

ChemPhysChem

ChemPhysChem

Special Issue: Computational Chemistry

Volume 12, Issue 17, pages 3077–3094, December 9, 2011

Additional Information

How to Cite

Saue, T. (2011), Relativistic Hamiltonians for Chemistry: A Primer. ChemPhysChem, 12: 3077–3094. doi: 10.1002/cphc.201100682

Author Information

  1. Laboratoire de Chimie et Physique Quantique (UMR 5626), CNRS/Université de Toulouse 3 (Paul Sabatier), 118 route de Narbonne, 31062 Toulouse (France)

*Laboratoire de Chimie et Physique Quantique (UMR 5626), CNRS/Université de Toulouse 3 (Paul Sabatier), 118 route de Narbonne, 31062 Toulouse (France)

Publication History

  1. Issue published online: 6 DEC 2011
  2. Article first published online: 11 NOV 2011
  3. Manuscript Received: 5 SEP 2011

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Keywords:

  • ab initio calculations;
  • density functional calculations;
  • electronic structure;
  • relativistic quantum chemistry;
  • theoretical chemistry

Graphical Abstract

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Entering Dirac territory: This Minireview provides a guide to two- and four-component relativistic Hamiltonians for use in quantum chemistry with particular emphasis on the recently developed eXact two-component (X2C) Hamiltonian.

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