Adam Wasserman (Purdue)


Location: 123 Nieuwland Science Hall

"Partition Density Functional Theory"

Partition Density Functional Theory (PDFT) is a formally exact method for obtaining molecular properties from self-consistent calculations on isolated fragments [1]. 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. I describe our application of PDFT to calculate the binding energies of small molecules [2], and our progress understanding the behavior of the fragment energies as a function of fragment occupations [3].  I also discuss implications for ground-state Density Functional Theory, such as the promise of PDFT to circumvent the delocalization error of approximate density functionals. 

[1] P. Elliott, K. Burke, M.H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501 (2010).
[2] J. Nafziger, Q. Wu, and A. Wasserman, J. Chem. Phys.,135, 234101 (2011).
[3] R. Tang, J. Nafziger, and A. Wasserman, Phys. Chem. Chem. Phys. 14, 7780 (2012).