## Partition Density Functional Theory

A. Wasserman

Department of Chemistry, Purdue University, West Lafayette, Indiana, USA.

E-mail: awasser@purdue.edu

Lundi 16 Mars 2015, 14^{h}00

bibliothèque LCT, tour 12 - 13, 4e étage

I will describe our progress on the development, implementation, and application of Partition Density Functional Theory (PDFT), a formally exact method for obtaining molecular properties from self-consistent calculations on isolated fragments. For a given choice of fragmentation, PDFT outputs the (in principle exact) molecular energy and density, as well as fragment densities that sum to the correct molecular density. Each of the resulting fragment densities is the ensemble ground-state density corresponding to a potential given by the sum of two pieces: the pre-selected fragment potential and a global partition potential. I will discuss properties of the partition potential, the behavior of the fragment energies as a function of fragment occupations, the different ways in which PDFT can be used to avoid the delocalization and static-correlation errors of approximate density functionals, and future directions.