Physical Chemistry Seminar

Feb 25, 2013 (Mon) | 4:00 PM -5:30 PM
Braun Lecture Hall : Stanford, CA

"Partition Density Functional Theory" Partition Density Functional Theory (PDFT) provides 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 various aspects of the development, implementation, and application of PDFT [2], and our progress in 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 avoid the static-correlation and self-interaction errors of approximate density functionals.

Department:  Chemistry

Contact: Patricia Dwyer | 650-723-4770 |


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