Electronic structure Green-function methods

Williams A R, Feibelman P J and Lang N D 1982 Green s-function methods for electronic-structure calculations Phys. Rev. B 26 5433... 

R. Zeller and P.H. Dederichs, Phys. Rev. Letters, Electronic structure of impurities in Cu, calculated self-consistently by Korringa-Kohn-Rostoker Green s function method , 42 1713 (1979) ... 

Since his appointment at the University of Waterloo, Paldus has fully devoted himself to theoretical and methodological aspects of atomic and molecular electronic structure, while keeping in close contact with actual applications of these methods in computational quantum chemistry. His contributions include the examination of stability conditions and symmetry breaking in the independent particle models,109 many-body perturbation theory and Green s function approaches to the many-electron correlation problem,110 the development of graphical methods for the time-independent many-fermion problem,111 and the development of various algebraic approaches and an exploration of convergence properties of perturbative methods. His most important... 

The first method for solving the MST problem in angular momentum representation was made by Korringa [43] and Kohn and Rostocker [44] separately. The method came to be called the KKR method for electronic structure calculations and used the Green s function technique from Chapter 3 to solve the electronic structure problem. The separation into potential- and structure dependent parts made the method conceptually clean and also speeded up calculations, since the structural dependent part could be calculated once and for all for each structure. Furthermore, the Green s function technique made the method very suitable for the treatment of disordered alloys, since the Coherent Potential Approximation [45] could easily be implemented. 

B. Segall, F.S. Ham "The Green s Function Method of Korringa, Kohn and Rostoker for the Calculation of the Electronic Band Structure of Solids", in Methods of Computational Physics, Vol.8, ed. by B. Adler,... 

The accurate description of the electronic structure of atoms and molecules is a fundamentally difficult problem, and it is not surprising that there are no quick and dirty means of obtaining accurate answers. In our discussion we have attempted to relate these many-body methods to the traditional wave function techniques of bound-state quantum mechanics. We have indicated some similarities between these approaches, and at the same time have demonstrated how the EOM-Green s function theories have features not found in the conventional methods, leading to new and useful insights. 

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