Extending Atomistic Simulation Timescales using Accelerated Molecular Dynamics

Event Date: April 28, 2014
Speaker: Dr. Danny Perez
Speaker Affiliation: Theoretical Division T-1, Los Alamos National Laboratory
Sponsor: Purdue School of Materials Engineering
Time: 9:30am
Location: ARMS 1109

Materials possess an extremely wide range of characteristic timescales. While vibrational motion occurs over picoseconds, microseconds can be required for local conformational changes. Nanostructures globally evolve on even longer timescales, typically milliseconds or more. Many important phenomena are therefore totally inaccessible to direct simulation using molecular dynamics (MD), which is typically limited to microseconds or less. This rather severe limitation often makes correspondence between simulations and experiments difficult. In this talk, I will discuss recent developments in Accelerated Molecular Dynamics (AMD), a family of methods that enable the extension of the timescales accessible to MD simulations. I will illustrate how AMD can be used to deliver insights on a wide range of problems in materials physics that are not amenable to conventional approaches.

Short Bio
Dr. Perez is a staff research scientist in the “Physics and Chemistry of Materials” group of the Theoretical Division at Los Alamos National Laboratory. His research is focused on the development and application of novel methodologies that enable the atomistic simulation of the slow micro-structural evolution of materials. Prior to joining Los Alamos National Laboratory in 2007, first as a “Director’s Fellow”, then as a staff scientist, Dr. Perez obtained his M.Sc. and Ph.D. in Physics at the Université de Montréal, in Canada, where he was primarily interested in the multiscale modeling of phase separation in alloys. During his graduate studies in Montréal, he was awarded two Academic Gold Medals of the Governor General of Canada.