WFU Physics Colloquium

TITLE: Density Functionals That Work and Time-Dependent Extensions

SPEAKER: Dr. Jianmin Tao,

TIME: Thursday Jan. 29, 2009 at 4:00 PM

PLACE: Room 101 in Olin Physical Laboratory

Density functional theory (DFT) is a standard method for electronic structure calculations of many-electron systems. In this theory only the exchange-correlation energy that includes all unknown many-body effects has to be approximated as a functional of the electron density. In this talk, I will first give a brief review of the formal development of this theory and present the evidence of popularity. Then I will discuss the general ideas of constructing a universal density functional. In particular, I will show how to use the constraint-satisfaction approach to construct a meta-generalized gradient approximation (meta-GGA) [1] and how to go beyond [2], the recent research focus in DFT. Next, I will discuss the development and application of time-dependent DFT [3,4]. Finally my future research plans for the next five years will be outlined.

[1] J. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria, PRL 91, 146401 (2003).

[2] J.P. Perdew, V.N. Staroverov, J. Tao, and G.E. Scuseria, PRA 78, 052513 (2008).

[3] J. Tao and G. Vignale, PRL 97, 036403 (2006).

[4] J. Tao, S. Tretiak, and J.-X. Zhu, J. Phys. Chem. B 112, 13701 (2008).