"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 . 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 , and our progress understanding the behavior of the fragment energies as a function of fragment occupations . 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.
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