Generation of Pseudopotentials for
Quantum Mechanical Calculations with SeqQuest Code.
term: October 27 - December 28, 2003
- Web-site for project on Pseudopotentials
- Final Report on the Pseudopotentials project.
- Optimizations of cell parameters and atomic coordinates of Nitromethane with
HF, LDA, PBE, PBE1, B3PW, and B3LYP density functionals.
- Calculations of the Cohesive Energy for Nitromethane.
Work in progress:
Calculations of Equation of State and Elastic Constants for solid
Dr. Eugene Heifets,