Recent advances and ongoing challenges in accelerated molecular dynamics methods

Arthur Voter
Los Alamos National Laboratory
Theoretical Division

Many important processes in chemistry, physics, materials science, and
biology take place on time scales that vastly exceed the nanoseconds accessible
to molecular dynamics simulation. Often, this long-time dynamical evolution
is characterized by a succession of infrequent events. Over the last ten
years, we have been developing a new class of methods, accelerated molecular
dynamics, in which the known characteristics of infrequent-event systems
are exploited to make reactive events take place more frequently, in a
dynamically correct way. For certain processes, this approach has been
remarkably successful, offering a view of complex dynamical evolution on
time scales of microseconds, milliseconds, and sometimes beyond. Examples
include metallic surface diffusion and growth, radiation damage annealing
in ceramics, and carbon nanotube dynamics. After a brief introduction to these
methods, I will present some recent advances and results, and then describe
the major ongoing challenges and our current thinking on how to overcome them.

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