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applied math seminar

Event Type: 
Steve Plimpton, Sandia National Laboratories
Event Date: 
Monday, January 29, 2018 -
3:30pm to 4:30pm
SMLC 356
General PublicFaculty/StaffStudentsAlumni/Friends
Pavel Lushnikov

Event Description: 

Title: Challenges for Materials Modeling at the Atomic and Meso Scales
Speaker: Steve Plimpton, Sandia National Labs


Molecular dynamics is a well-established technique for atomistic
materials modeling, as is kinetic Monte Carlo (kMC) for modeling
materials at the mesoscale.  However, both methods suffer from limited
accuracy (compared to quantum calculations) and from limited length
and time scales (compared to continuum models or experiment).  In this
talk I'll describe work by myself and by collaborators to address
these issues.  This includes development of quantum-accurate
potentials, parallel implementation of a hyperdynamics method for
time-accelerated atomistics, and a constant-time exact kMC algorithm
which can be used as part of approximate parallel algorithms to enable
large mesoscale simulations.  I'll highlight some of the open research
issues, both algorithmic and mathematical, associated with the


Steve is a staff member at Sandia National Laboratories, in the
Multiscale Science Dept of the Center for Computing Research.  He
received his Ph.D. from Cornell University in 1989 in Applied &
Engineering Physics and has been at Sandia ever since.  Most of his
research involves development of algorithms and efficient codes which
use particles to model materials on large computers.  He is the lead
developer of the LAMMPS molecular dynamics simulator, and also a
co-author of other open-source software packages: SPPARKS (kinetic
Monte Carlo), SPARTA (Direct Simulation Monte Carlo), ChemCell
(stochastic particle modeling of biological cells), and MR-MPI
(MapReduce on top of MPI).  See for details.
He is a fellow of the American Physical Society and was recently
awarded the IEEE Sidney Fernbach award at the SC17 supercomputing
conference, for his work on these codes.

Event Contact

Contact Name: Pavel Lushnikov