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

美国-斯洛文尼亚材料研究：新密度泛函的固态测试

基本信息

批准号：
9800968
负责人：
John Perdew
金额：
$ 1.2万
依托单位：
Tulane University
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
1998
资助国家：
美国
起止时间：
1998-03-15 至 2003-02-28
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9800968&HistoricalAwards=false
关键词：
U.S.Slovenian Materials Research Solid

项目摘要

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.

INT 9800968新奥尔良大学的约翰·佩德（John Perdew）与卢布尔雅那（Ljubljana）约翰·史蒂芬研究所（Jozef Stefan Institute）的Ales Zupan之间的美国溶解研究项目将以多种体制系统中的相关性系统功能进行功能，以kohnShamshamshamshamshem spin Mentodial dropiction dromention dromenty dromenty droginaltion dromenty drominatigation dropiction。目的是超越通用梯度近似，以交换能量，以实现“化学精度”，以预测原子，分子和固体的特性。新功能将针对多种系统进行测试，包括简单和过渡金属，共价半导体，离子晶体，氢键固体和稀有加气晶体等固体。要预测的特性包括在零或非零压力下的结构，晶格常数和大量模量。预计结果将磨练理论材料科学和量子化学的现有方法。该材料理论中的项目实现了通过使美国，中部和东欧的专家结合互补才能并在强大的共同利益和能力领域中共享研究资源来促进科学知识的计划目标。