U.S.-Hungary Research on Density Functional Theory

北卡罗莱纳大学教堂山分校的Robert Parr博士和德布雷森Lajos Kossuth大学的Agnes Nagy博士合作的这个美国-匈牙利项目将研究密度泛函理论。研究人员打算扩展目前对动力学、交换和相关密度泛函的理解，并探索局部温度概念在理论中的应用。为此，研究人员将把他们的合作工作重点放在定义以下方面：1)电子密度和能量密度泛函的新精确关系，提供了通过近似方法实现的标准；2)测定电子密度中的交换势、相关势和泡利势的方法；3)将密度泛函理论推广到激发态；4)理论的热力学解释。研究结果有望用于分子电子结构的基础研究。这个理论和计算化学项目通过使美国和东欧的顶尖专家在共同感兴趣和能力的领域结合互补的人才和集中研究资源，实现了推进科学知识的计划目标。？?

INT 9601389 Parr This U.S.-Hungary project between Dr. Robert Parr of the University of North Carolina, Chapel Hill, and Dr. Agnes Nagy of Lajos Kossuth University, Debrecen, will address density functional theory. The researchers intend to extend current understanding of kinetic, exchange, and correlation density functionals as well as explore the use, within the theory, of the concept of local temperature. To do so, the researchers will focus their collaborative work on defining the following: 1) new exact relations for electron density and energy density functionals that provide criteria to be fulfilled by approximate methods; 2) methods to determine exchange, correlation and Pauli potentials in electron density; 3) extensions of density functional theory to excited states; and 4) thermodynamic interpretations of the theory. Results are expected to be useful in basic research related to molecular electronic structure. This project in theoretical and computational chemistry fulfills the program objective of advancing scientific knowledge by enabling leading experts in the United States and Eastern Europe to combine complementary talents and pool research resources in areas of mutual interest and competence. ??