685 First-Prin​ciples Simulation​s of Condensed Phases

Thursday, November 20, 2014: 12:30 PM
212 (Hilton Atlanta)
Contributions on all aspects of using first-principles simulation approaches (e.g., ab initio molecular dynamics, lattice dynamics, first principles Monte Carlo) to computing properties of condensed phases.

Computational Molecular Science and Engineering Forum

Erik E. Santiso
Email: eesantis@ncsu.edu

Rachel Getman
Email: rgetman@g.clemson.edu

12:30 PM
(685a) Improving Intermolecular Force-Fields for Crystal Structure Prediction
Christina-Anna Gatsiou, Claire S. Adjiman and Constantinos C. Pantelides

12:50 PM
(685b) Basis Function Sampling for Material Property Computations
Jonathan K. Whitmer, Abhijeet A. Joshi, Chi-cheng Chiu and Juan J. de Pablo