Development of 1st principles dynamics with exact exchange and spin-orbit ZORA
EMSL Project ID
25714
Abstract
1st principles methods of dynamical simulation will be developed that can treat the complex chemistry of actinide elements. In developing new solvers, emphasis will be placed on methods that will scale with respect to processor numbers to efficiently utilize the very large processor numbers of the next generation peta-scale supercomputers. Lack of scaling is a critical problem with present day simulation methods. These tools will provide a much higher level of analysis of the new classes of experiments such as X-ray absorption fine structure, high resolution X-ray and neutron scattering, and photoelectron spectroscopy, all of which have been developed as probes of complex materials. These methods will provide a means to obtain a higher level of information from these probes by extrapolation of atomic information to meso and micro scales in the more complex environments of Advanced Nuclear Energy Systems. Understanding chemistry at the solution phase, solids and solid/solution interface is critical in limiting corrosion of structural materials, in fuel processing and separation, and the containment of radioactive waste products. The broader impacts of the program include providing practical training and experience in the development of large scale simulations at all levels for graduate students in the focused programs at University of California, San Diego and Florida State University.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2007-05-24
End Date
2010-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
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.