U.S.-Slovenian Materials Research: Solid State Tests of New Density Functionals

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INT 9800968PerdewThis U.S.-Slovene research project between John Perdew of Tulane University, New Orleans, and Ales Zupan of Jozef Stefan Institute, Ljubljana, will feature testing of a fully nonlocal spin density functional for the correlation energy in a many-body system, consistent with the Kohn-Sham spin density functional theory. The intent is to go beyond generalized gradient approximation for the exchange-correlation of energy to achieve "chemical accuracy" for predicting properties of atoms, molecules and solids. The new functional will be tested for a variety of systems, including solids such as simple and transition metals, covalent semiconductors, ionic crystals, hydrogen-bonded solids, and rare-gas crystals. Properties to be predicted include structures at zero or non-zero pressure, lattice constants, and bulk moduli. Results are expected to hone existing methodology for theoretical materials science and quantum chemistry.This project in materials theory fulfills the program objective of advancing scientific knowledge by enabling experts in the United States and Central and Eastern Europe to combine complementary talents and share research resources in areas of strong mutual interest and competence.