U.S.-Hungary Research on Density Functional Theory

INT 9601389帕尔 这个美国-位于查佩尔山的北卡罗来纳州大学的罗伯特·帕尔博士和位于德布勒森的拉霍斯科苏特大学的艾格尼丝·纳吉博士之间的匈牙利项目将解决密度泛函理论问题。 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，并探索在理论中使用局部温度的概念。 为此，研究人员将把他们的合作工作集中在定义以下内容上：1）电子密度和能量密度泛函的新的精确关系，提供近似方法满足的标准; 2）确定电子密度中的交换，相关和泡利势的方法; 3）密度泛函理论对激发态的扩展;和4）理论的热力学解释。 研究结果对分子电子结构的基础研究有一定的参考价值。 这个理论和计算化学项目实现了通过使美国和东欧的领先专家能够联合收割机互补人才并在共同感兴趣和能力的领域汇集研究资源来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. ??