First Principles Approaches to Materials: From Protein Folding to Nanotechnology

William A. Goddard, III, California Institute of Technology

Advances in theory are making it practical to consider fully 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 of which is based on the results of more fundamental methods but coarsened to make larger length and time scale practical. Connect this hierarchy back to quantum mechanics enables the application of first principles to the coarser levels essential for practical simulations of complex systems. We will highlight some recent advances in methodology and will illustrate them with recent applications to problems involving Protein Folding, Drug Design, Energetic Materials, and Nanotechnology. (PDF version)

The P/T Colloquium is
typically held each
Thursday, 3:45–5:00 PM.
Refreshments are served
at 3:15 PM.