Van der Waals Interactions in Density Functional Theory

Thursday, August 2, 2007 - 12:00pm - 12:30pm
EE/CS 3-180
David Langreth (Rutgers, The State University Of New Jersey )
To understand biostructures, soft matter, and other abundant sparse
systems, one must account for both strong local atomic bonds and
weak nonlocal van der Waals (vdW) forces between atoms which are sometimes
separated by empty space. A fully nonlocal density functional, vdW-DF [1,3],
now including a self-consistent potential [2,3], will be described.
It has had a number of promising applications [3], some of which
will be presented, including polymer crystals, metal-organic-framework
structures, and nucleic acids.
[1] Phys. Rev. Lett. 92, 246401 (2004); [2] cond-mat/0703442v1;
[3] Much of the vdW-DF work has been a Chalmers-Rutgers collaboration.