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 . 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 , and our progress in 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 avoid the static-correlation and self-interaction errors of approximate density functionals.
Contact: Patricia Dwyer | 650-723-4770 | firstname.lastname@example.org