2019 Physics/Theoretical Colloquium

 

Thursday, April 18th , 2019

3:45 – 4:45 p.m.

MSL Auditorium (TA-03, Bldg. 1698)

Refreshments at 3:15pm

 

Speaker:  Arthur F. Voter

 

 

Theoretical Division, T-1, PHYSICS AND CHEMISTRY OF MATERIALS

Los Alamos National Laboratory

 

 

 

“Accelerated molecular dynamics methods "

 

 

 

Abstract: 

Many important materials processes take place on time scales that far exceed the roughly one microsecond accessible to molecular dynamics simulation, making it difficult to develop a full microscopic understanding of material behavior.  Typically, this long-time evolution is characterized by a succession of thermally activated infrequent events involving defects in the material.  This behavior, and the time-scale limitation, characterizes many chemical systems as well.   In the accelerated molecular dynamics (AMD) methodology, developed over the two decades, known characteristics of infrequent-event systems are exploited to make reactive events take place more frequently, in a dynamically correct way. For many systems, this approach has been remarkably successful, offering a view of complex dynamical evolution of bulk defects, surface overlayers, nanoscale features, and molecular systems on time scales of microseconds, milliseconds, and sometimes beyond.  

In this talk, I will present an introduction to the AMD approach suitable for non-experts, followed by a survey of some of our most recent method developments and results, and our future challenges.