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

这个由新奥尔良杜兰大学的John Perdew和卢布尔雅那Jozef Stefan研究所的Ales Zupan合作的美国-斯洛文尼亚研究项目，将测试多体系统中相关能的完全非局部自旋密度泛函，与Kohn-Sham自旋密度泛函理论相一致。其目的是超越能量交换相关性的广义梯度近似，以达到预测原子、分子和固体性质的“化学精度”。新功能将在各种系统中进行测试，包括固体，如简单金属和过渡金属，共价半导体，离子晶体，氢键固体和稀有气体晶体。要预测的性质包括零或非零压力下的结构、晶格常数和体模量。研究结果有望对理论材料科学和量子化学的现有方法进行改进。该材料理论项目通过使美国和中欧和东欧的专家在共同感兴趣和能力强的领域结合互补的人才和共享研究资源，实现了推进科学知识的计划目标。

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.