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Simulating Mineral Interfaces (also related to Bylaska BES PNNL#42859:First Principles Simulation of the Supercritical Behavior)

EMSL Project ID
1417c
Award DOI
https://dx.doi.org/10.46936/genr.proj.2006.1417c/60001877

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
2006-05-08
End Date
2007-06-01
Status
Closed
Released Data Link
https://search.emsl.pnnl.gov/?project_id_search=1417c

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

Related Publications

Bylaska EJ, KL Tsemekhman, SB Baden, JH Weare, and H Jonsson. 2011. "Parallel Implementation of Gamma-Point Pseudopotential Plane-Wave DFT with Exact Exchange." Journal of Computational Chemistry 32(1):54-69.
Nguyen T, P Cicotti, EJ Bylaska, D Quinlan, and SB Baden. 2017. "Automatic Translation of MPI Source into a Latency-tolerant, Data-driven Form." Journal of Parallel and Distributed Computing 106:1-13. doi:10.1016/j.jpdc.2017.02.009