Relativistic electronic structure

C. B. Kellogg, An Introduction to Relativistic Electronic Structure Theory in Quantum Chemistry http //zopyros.ccqc.uga.edu/ kellogg/docs/rltvt/rltvt.html (1996). 

Schwerdtfeger, P. (ed.) (2002) Relativistic Electronic Structure Theory. Part 1 Fundamentals, Elsevier, Amsterdam. 

Hess, B.A. (1986) Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators. Physical Review A, 33, 3742-3748. 

Loucks, T.L. (1966) Relativistic Electronic Structure in Crystals. II. Eermi Surface of Tungsten. Physical Review, 143, 506-512. 

M. Dolg, in Relativistic Electronic Structure Theory - Part 1. Fundamentals (ed. P. Schwerdtfeger), Elsevier, Amsterdam, 2002, p. 523. 

Bioinorganic systems often contain heavy elements that need to be treated with an explicit relativistic method. It is now possible to carry out an explicit relativistic electronic structure calculation on the fly (152). The scalar-relativistic Douglas - Kroll - Hess method was implemented by us recently in the BOMD simulation framework (152). To use the relativistic densities in a non-relativistic gradient calculations turned out to be a valid approximation of relativistic gradients. An excellent agreement between optimized structures and geometries obtained from numerical gradients was observed with an error smaller than 0.02 pm. 

Engel, E. Keller, S. Dreizler, R. M. Phys. Rev. A 1996, 53, 1367-1374 Engel, E. Relativistic density functional theory foundations and basic formalism. In Relativistic Electronic Structure... 

Hess,B.A. (1989), Relativistic electronic-structure calculations employing... 

Kaupp M In Schwerdtfeger P (ed.) Relativistic electronic structure theory, vol 2. Elsevier, Amsterdam (in press)... 

Relativistic Electronic Structure Theory, Part 1. Fundamentals... 

Diagrammatic methods are well established in handling the electron correlation problem which arising in the description of molecular structure within the Bom-Oppenheimer approximation. In fact, for the relativistic electronic structure problem... 

M. Reiher and B. Hess, Relativistic Electronic-Structure Calculations for Atoms and Molecules, in Modem Methods and Algorithms of Quantum Chemistry, John von Neumann Institute for Computing, 2000. 

For the sake of brevity, we proceed in presenting a pragmatic approach to relativistic electronic structure theory, which is justified by its close analogy to the nonrelativistic theory and the fact that most of the finer relativistic aspects must be neglected for calculations on any atom or molecule with more than a few electrons. For a recent comprehensive account on the foundations of relativistic electronic structure theory we refer to Quiney et al. (1998b). 

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