Non-empirical development of density functional theory in chemistry

University Of California-Irvine, Irvine CA

Investigators

Abstract

Kieron Burke of the University of California-Irvine is supported by an award from the Theoretical and Computational Chemistry 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. Density functional theory has become an essential tool of electronic structure calculations in many fields of chemistry, but there exist so many empirical functionals that users are often bewildered about how to start using the method for their particular application. The primary objective of this project is to develop an entirely new methodology for developing appropriate density functionals using the semiclassical theories on which it is 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 many fields of science. The impact of the work will be further broadened by the development of tutorials and distribution of Burke's "ABCs of DFT" online notes.