Recent Advances in the Korringa-Kohn-Rostoker Green Function Method
Institute for Advanced Simulation, Forschungszentrum Jülich, D-52425 Jülich, Germany
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Published online: 25 September 2014
The Korringa-Kohn-Rostoker (KKR) Green function (GF) method is a technique for all-electron full-potential density-functional calculations. Similar to the historical Wigner-Seitz cellular method, the KKR-GF method uses a partitioning of space into atomic Wigner-Seitz cells. However, the numerically demanding wave-function matching at the cell boundaries is avoided by use of an integral equation formalism based on the concept of reference Green functions. The advantage of this formalism will be illustrated by the recent progress made for very large systems with thousands of inequivalent atoms and for very accurate calculations of atomic forces and total energies.
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