[LA-SiGMA-TESC] LA-SiGMA-TESC] Technologies for Extreme Scale Computing seminar Thursday (7/17)

[Wei P Feinstein]

Hi all,


Our weekly seminar this week will be held on Thursday (7/17) at 12:00pm-1:00pm in the Digital Media

Center Theatre.


Dr. Chris Knight, a visiting scholar from the Argonne National Laboratory, will be presenting.  The title is

" Computationally efficient reactive models derived from condensed phase ab initio simulations".


Abstract:
Molecular simulations of materials, liquids, interfaces, and general condensed phase
environments can be complicated by the need to efficiently and accurately model
multiple components and all of their corresponding chemical reactions. The key
challenges to overcome for the successful modeling of these systems is the development
of accurate representations of molecular interactions, inclusion of chemical reactivity and
correct physics in the model, and general and efficient algorithms that permit sampling
the required length and time scales at a reasonable computational cost. Ab initio
condensed phase simulations, which explicitly include electronic degrees of freedom and
allow for the making and breaking of chemical bonds, are extremely useful, but their
computational cost can be too prohibitive to obtain sufficient statistics. The simulation of
reactive processes is not possible with typical molecular mechanics force fields, which
assume fixed bonding topologies. The multistate simulation framework provides one
class of methods that can be used to combine the computational efficiency of molecular
mechanics force fields and the chemical reactivity of electronic structure calculations.
The work presented here will focus on recently developed force-matching algorithms to
construct reactive models directly from condensed phase ab initio simulations. The
application of these algorithms to construct reactive models for the hydrated excess
proton and hydroxide ions will be discussed. An outlook on the future of multistate
simulations will also be presented in the context of recently developed algorithms and
parallelization strategies designed for large-scale, heterogeneous computing resources.


PIZZA AND DRINK WILL BE PROVIDED after the presentation in 1008B DMC.

Presentation time: 12:00PM~1:00PM CST
Location: Digital Media Center Theatre


The meeting will be shared through adobe connect at http://connect.lsu.edu/gpu/


Best,
Wei


Wei Feinstein, Ph.D.
Center for Computation and Technology

Computational Biology

Louisiana State University
E-mail: wfeinstein at lsu.edu
Lab: http://brylinski.cct.lsu.edu/
Office: 401 Choppin Hall, 2060 DMC
Tel: 251-599-3814

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