Title: First Principles Multiscale Methods Applied to Materials Science

Speaker: William A. Goddard, III, California Institute of Technology

Date/Time: Tuesday, April 20, 2010, 9:00 am        

Location: CSRI Building/Room 90 (Sandia NM)

Brief Abstract: Advances in theoretical and computational chemistry, materials science, and physics are making it practical to consider first principles (de novo) predictions of important systems and processes in the Chemical, Biological, and Materials Sciences.  Our approach to applying first principles to such systems is to build a hierarchy of models each based on the results of more fundamental methods but coarsened to make practical the consideration of much larger length and time scales. Connecting this multi-paradigm multi-scale hierarchy back to quantum mechanics enables the application of first principles to the coarse levels essential for practical simulations of complex systems.

We will discuss, in some detail, recent advances in methodology and software implementations, including

• DFT virtuals into Density Function Theory (XYG3) with applications to molecular complexes and reaction transition state
• Nonadiabatic dynamics for highly excited systems (eFF) with application to warm dense matter and semiconductor etching
• ReaxFF reactive force field with application to resolving the partial occupations of the M1 multi-metal oxide ammoxidation catalyst (MoVTaTeOx)
• Dynamical processes in highly excited electronic systems
• Simulation of battery, photovoltaic, and fuel cell materials

CSRI POC: John Aidun, (505) 844-1209