Simulating Mineral Interfaces (also related to Bylaska BES PNNL#42859:First Principles Simulation of the Supercritical Behavior)
EMSL Project ID
1417a
Abstract
- Development of various ab initio molecular dynamics (AIMD) methods, including PAW-AIMD and implenting exact exchange into AIMD methods
- AIMD Simulations of highly charge cations in solution.
- AIMD simulations of electron solvation.
- AIMD Simulations of highly charge cations in solution.
- AIMD simulations of electron solvation.
Project Details
Project type
Exploratory Research
Start Date
2003-07-09
End Date
2006-07-16
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members