Non-empirical density functional theory for computational chemistry and materials science

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Kieron Burke of the University of California, Irvine is supported by an award from the Chemical Theory, Models and Computational Methods program to carry out research on the development of improvements to density functional theory (DFT). The improvements focus on the development of new functionals including a kinetic energy functional, which would eliminate the need to compute orbitals, and the exchange-correlation functional to improve its reliability and accuracy. Density functional theory has become an essential tool of electronic structure calculations in many fields of chemistry, but there now exist so many empirical functionals that users are often bewildered about which one to choose, and experts regard the theory as highly empirical. The primary objective of this project is to develop an entirely new methodology for developing approximate density functionals by extending the semiclassical approximations on which the original theories were based. The approach uses a simple principle, that of asymptotic exactness as the number of electrons becomes large. The impact of Burke's work is expected to be broad and to have application in chemistry, materials science, nanoscience, and many other fields. The impact of the work will be further broadened by the development of tutorials and distribution of "DFT in a nutshell", a new and improved version of Burke's "ABCs of DFT" online notes.