Use of parallel computers and multiple scattering Green function methods in condensed matter physics. Foreign trip report, November 6, 1990-November 17, 1990.

摘要

The traveler presented invited lectures ''Parallelizing the Multiple Scattering KKR and KKR-CPA Codes'' at a workshop on ''Parallel Codes and Algorithms for Electronic Structure of Solids,'' held at the Science and Engineering Research Council (SERC) Daresbury Laboratory, and ''SCF-KKR-CPA Calculations'' at a meeting on ''KKR'' and related scattering theory, held at the University of Bristol. The Daresbury meeting reviewed the use of massively parallel computers in condensed matter physics, an area in which ORNL is playing a leading role. The Bristol meeting highlighted the great progress that has been made in recent years in the first principles theory and calculation of the properties of materials based on multiple-scattering Green function methods. This is an area in which, historically, ORNL has had a strong presence. The traveler collaborated with scientists at SERC Daresbury Laboratory on the use of the massively parallel INTEL i860 supercomputer in the calculation of the electronic and ground state properties of alloys and high (Tc) superconductors. At the Universities of Warwick and Bristol, the traveler collaborated with Dr. J. B. Staunton and Prof. B. L. Gyorffy on spin, charge, and pairing fluctuations in the Hubbard model.