U.S.-Hungary Research on Density Functional Theory

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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. ??