Recent Developments in Fragment-based Density Functional Theory

I 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 [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 discuss the behavior of the fragment energies as a function of fragment occupations [2], the different ways in which PDFT can be used to avoid the delocalization and static-correlation errors of approximate density functionals [3], our recent extension to the time-dependent case [4], and future directions. \\[4pt] [1] P. Elliott, K. Burke, M.H. Cohen, and A. Wasserman, Phys. Rev. A 82, 024501 (2010).\\[0pt] [2] R. Tang, J. Nafziger, and A. Wasserman, Phys. Chem. Chem. Phys. 14, 7780 (2012).\\[0pt] [3] J. Nafziger and A. Wasserman, arXiv:1305.4966 \\[0pt] [4] M. Mosquera, D. Jensen, and A. Wasserman, Phys. Rev. Lett. 111, 023001 (2013).