Focus of the symposium

This symposium is organized as part of M&AE 715 - Atomistic Modeling of Materials (Spring 2007) and it will include presentations of the graduate students that participated in the course. The presentations include density functional theory models and the total-energy pseudopotential method, first-principles MC and MD simulations, Ab-initio thermodynamics and coarse-graining methods. All abstracts, presentations and papers will become available a day or two before the symposium day.

Symposium participants

Participant	Title	Abstract	Presentation	Paper
Rebecca Cantrell	Surface Diffusion of C60 on Crystalline Pentacene Using MD	PDF	PPT	PDF
Tuo-Hung Hou	A DFT study of Schottky barriers at metal-nanotube contacts	PDF	PPT	PDF
Krishna Iyengar	Study of Pentacene clustering using Atomistics and KMC simulations	PDF	PPT	PDF
Wei Li	Phase diagram calculation based on Cluster Expansion and Monte Carlo Simulation	PDF	PPT	PDF
Xiang Ma	Ab - initio study of the work functions of elemental metal crystals	PDF	PPT	PDF
Eric Neuscamman	Construction of norm-conserving pseudopotentials using Hartree Fock description of atomic wavefunctions	PDF	PPT	PDF
Elizabeth Savoy	An investigation of ceria's oxygen storage capacity by computer simulation	PDF	PPT	PDF
Shriram Shivaraman	Design of Molecular Rectifiers	PDF	PPT	PDF