Relativistic Quantum Chemistry and Atomic Physics

Relativistic Quantum Chemistry is the fundamental theory of molecular science. In January 2009 the 1st edition of our monograph on the subject was published. Our research has been focusing on 4-component and 2-component methods including the development of a numerical atomic structure program, the Breit interaction, the invention of the generalized Douglas-Kroll-Hess (DKH) transformation, the development of the theory for exact decoupling of the Dirac Hamiltonian, the transformation of molecular property operators and the study of relativistic effects in molecular properties. Our arbitrary-order DKH Hamiltonian and electric property program is available in the widely used program packages Molcas, Molpro, and Turbomole (earlier implementations are available in CP2k, Orca, PSI4, and Aces III). Recent advances are the development of a local relativistic scheme for linear-scaling calculations on large molecules and made the routine calculation of Mössbauer parameters in the framework of Relativistic Quantum Chemistry possible.

For reviews see:

M. Reiher, A. Wolf, external pageRelativistic Quantum Chemistry: The Fundamental Theory of Molecular Science, Wiley-VCH, 2015 } 2nd edition

M. Reiher, external pageRelativistic Douglas–Kroll–Hess Theory, Wiley Interdisciplinary Reviews - Computational Molecular Science, 2 2012, 139-149

M. Reiher, J. Hinze, Four-component ab initio Methods for Electronic Structure Calculations of Atoms, Molecules and Solids, in: Relativistic Effects in Heavy-Element Chemistry and Physics, Ed.: B. A. Hess, Wiley, ISBN 0-470-84138-9, 2003, 61-88

M. Reiher, external pageDouglas-Kroll-Hess-Theory - A Relativistic Electrons-Only Theory for Chemistry, Theor. Chem. Acc., 2006, 116, 241-25

D. Peng, M. Reiher, external pageExact Decoupling of the Relativistic Fock Operator, Theor. Chem. Acc. 131 2012,1081 3-20. DownloadExact Decoupling of the Relativistic Fock Operator (PDF, 402 KB)