2012 Army Research Office Workshop

DISPERSION INTERACTIONS AND DENSITY FUNCTIONAL THEORY











PROGRAM

Wednesday, August 1

19:00 Dinner


Thursday, August 2


8:30-8:45 Welcome
Jim Parker
Army Research Office

8:45-9:15
Betsy M. Rice (ARL, Aberdeen):
Multiscale modeling at Army Research Laboratory

9:15-9:45
DeCarlos Taylor (ARL, Aberdeen):
Relevance of intermolecule forces in Army research

09:45-10:45
Don Truhlar (U. Minnesota):
Density functionals with broad applicability in chemisty and physics

10:45-11:15
Coffee break

11:15-12:15
O. Anatole von Lilienfeld (Argonne National Laboratory):
Dispersion-corrected atom-centered potentials and many-body
dispersion contributions to interatomic forces

12:15-13:15
Lunch
13:15-14:15
Weito Yang (Duke U.):
Density functional theory and non-covalent interactions

14:15-15:15
Axel Becke (Dalhausie U.):
The exchange-hole dipole moment (XDM) dispersion model and
assessments on standard van der Waals test sets

15:15-15:45
Coffee break
15:45-16:45
Kimihiko Hirao (RIKEN Institute, Japan):
Long-range-corrected density functionals

16:45-17:45
Gustavo Scuseria (Rice U.):
Range-separated density functionals

17:45-19:00
Free time
19:00
Dinner



Friday, August 3


08:45-09:45
Julien Toulouse (U. Pierre et Marie Curie, Paris):
Dispersion energies from the random-phase approximation with range separation

09:45-10:45
Rafal Podeszwa (U. Silesia, Poland):
Symmetry-adapted perturbation theory based on density functional description
of monomers [SAPT(DFT)] and dispersionless density functional (dlDF)

10:45-11:15
Coffee break
11:15-12:15
Jose Soler (U. Autonoma, Madrid):
Dispersion forces from van der Waals density functional (vdW-DF)

12:15-13:15
Lunch
13:15-14:15
Jan Andzelm (ARL, Aberdeen):
Density functional theory simulations in polymer research

14:15-15:45
DeCarlos Taylor (ARL, Aberdeen):
Presentation of blind test results and discussion on future research direction