NCAT PHYSICS COLLOQUIUM SIRIES
Contact: Dr. Abebe Kebede
336-285 2113 or email email@example.com
Hall, Room 310
Time- 4:00 PM
Physical Properties of Organic Molecular Crystals: A Density Functional Study
Organic molecular crystals (OMC's) have the characteristic that the constituents of the lattice, the molecules, are bonded together with little or no effect on their molecular structure. Many high explosive materials are also OMC's, thus it is of interest to understand how deformation of the crystal results in transferring energy to internal molecular modes. To understand the transfer of energy, details of the OMC's structure and dynamics need to be determined. Density Functional Theory (DFT) can provide the details for the electronic structure of the OMC's.
This talk will present the important features of DFT, and in particular, the various Exchange-Correlation functionals, commonly used in DFT calculations to understand molecular
geometry and the OMC's. In this talk, a novel method to elucidate the variations in molecular geometry arising from the application of different functionals is discussed.
Finally, DFT with specific functionals is applied to OMC's.