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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.

Project Details

Project type
Exploratory Research
Start Date
2003-07-09
End Date
2006-07-16
Status
Closed

Team

Principal Investigator

John Weare
Institution
University of California, San Diego

Team Members

Stuart Bogatko
Institution
Imperial College London

William Casey
Institution
University of California, Davis

Eric Bylaska
Institution
Pacific Northwest National Laboratory