PHYS 553 |
| We are developing a novel density functional theory (DFT) method, LMC DFT, designed to describe dispersion forces, especially those between proteins and ligands. In the interest of modeling large-scale biological systems, a robust DFT method which can accurately describe dispersion is needed. Our method, LMC DFT, based on the Boys' trans-correlated approach, uses Hartee-Fock exchange and two electron densities in the correlation energy functional. It is both non-local and variational. We have tested it on two-electron systems as well as the dispersion bound H2—H system and the helium dimer. Our initial work shows promise in duplicating the dynamical correlation energy of two- and three-electron atoms and molecules. This serves as proof of concept for expansion to biological-scale systems. |
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PHYS Poster Session - General Theory
7:30 PM-10:00 PM, Wednesday, April 9, 2008 Morial Convention Center -- Hall A, Poster
Division of Physical Chemistry |