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2015

Nanoscale Heat Conduction: From Molecular Dynamics to Nonlocal Models and Nonlocal Models to Local Models

Du
Dr. Xiantao Li

June 26, 2015
Location: ISB2/Wanapum Room (155)
Time: 10 AM
Presented by: Dr. Xiantao Li, Associate Professor, Department of Mathematics, The Pennsylvania State University

Dr. Xiantao Li, from Penn State University, will present a mathematical derivation of a heat conduction model. The derivation begins with full classical molecular dynamics, leading to a nonlocal model—both in space and time. He also will discuss how to further simplify the nonlocal model by introducing additional equations for the heat flux, particularly by deriving a hierarchy of heat conduction models. This Frontiers Lecture is being co-hosted by Adolfy Hoisie, Fundamental & Computational Sciences Directorate, and Nathan Baker, National Security Directorate.
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Nonlocal Calculus of Variations and Asymptotically Compatible Schemes

Du
Dr. Qiang Du

June 22, 2015
Location: BSF Crick Room (2008)
Time: Noon
Presented by: Dr. Qiang Du, Fu Foundation Professor of Applied Mathematics, Columbia University

Dr. Qiang Du, from Columbia University, will present recent developments in nonlocal calculus of variations and asymptotically compatible schemes. These methods have provided a framework for mathematical understanding of nonlocal operators and nonlocal models. Moreover, they may be important for validation and verification of multiscale models and simulations. This Frontiers Lecture is being co-hosted by Adolfy Hoisie, Fundamental & Computational Sciences Directorate, and Nathan Baker, National Security Directorate.
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The Role of the Cloud and Big Data Analytics in Scientific Research and the Search for Scalable Tools

Gannon
Dr. Dennis Gannon

March 23, 2015
Location: CSF Mural Room (1508A)
Time: 10:00 AM
Presented by: Dr. Dennis Gannon, Director of Cloud Research Strategy, Microsoft Research (retired)

Dr. Dennis Gannon, former Director of Cloud Research Strategy with Microsoft Research, will showcase examples of how science is evolving because of cloud and machine learning advances and will discuss some of the challenges that must be addressed to make tools truly available to the broader scientific research community. This Frontiers Lecture is being co-hosted by Adolfy Hoisie, Fundamental & Computational Sciences Directorate, and Nathan Baker, National Security Directorate.
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Data Analytics, Exascale Architectures and Computer Science:
The Path to Tomorrow

Hendrickson
Dr. Bruce Hendrickson

February 06, 2015
Location: EMSL Auditorium
Time: 10:00 AM
Presented by: Dr. Bruce Hendrickson, Director of Computing Research at Sandia National Laboratories

In his talk, Dr. Bruce Hendrickson, of Sandia National Laboratories, will explain how fundamental physical and engineering constraints are creating difficult programming challenges and adding to the complexities facing next-generation computing. He will survey these complex trends and attempt to glimpse the road ahead, including sharing insights on how the scientific computing and data science communities have interesting ideas for improving software productivity that may be leveraged to move technology forward. This Frontiers Lecture is being co-hosted by Adolfy Hoisie, Fundamental & Computational Sciences Directorate, and Nathan Baker, National Security Directorate.
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Advanced Potential Energy Surfaces for Condensed Phase Simulation

Teresa Head-Gordon
Dr. Teresa
Head-Gordon

January 26, 2015 Location: ETB Columbia River Room
Time: 10:00 am
Presented by: Dr. Teresa Head-Gordon Professor, Departments of Chemistry, Bioengineering, and Chemical and Biomolecular Engineering, University of California, Berkeley Scientist, Lawrence Berkeley National Laboratory, Berkeley, California

Dr. Head-Gordon's research program focuses on the interface of theoretical chemistry with biology and physics. In her talk, Dr. Head-Gordon will introduce new theoretical models and methods that include direct and mutual polarization based on the AMOEBA (atomic multipole optimized energetics for biomolecular applications) polarizable force field and a Poisson-Boltzmann semi-analytic method (PB-SAM). These models and their implementations on multicores are opening new abilities to allow larger scales of study for molecular simulation with more complex potential energy surfaces.

A professor at UC Berkeley and scientist at Lawrence Berkeley National Laboratory since 1992, Dr. Head-Gordon also serves as a faculty staff scientist at the California Institute for Quantitative Biosciences and at Clare Hall, Cambridge, United Kingdom. She has received the IBM Shared University Research (SUR) Award in 2001 and served as the Schlumberger Professor, Cambridge University, United Kingdom in 2005-2006. Dr. Head-Gordon was a panel member of the U.S. National Academies Study on potential impact of advances in high-end computing in science and engineering in 2006-2007 and of the National Institutes of Health Study Section on Modeling and Analysis of Biological Systems in 2007-2012. Her service on editorial advisory boards includes the Journal of Computational Chemistry (2004-present), the Journal of Physical Chemistry B (2009-2011), and the Society for Industrial and Applied Mathematics (SIAM) book series on Computational Science and Engineering (2004-2009). She was the editor for Biophysical Journal in 2003-2006.

Dr. Head-Gordon received a B.S. in Chemistry from Case Western Reserve University in 1983, and a Ph.D. in Theoretical Chemistry from Carnegie Mellon University in 1989. She was a postdoctoral member of the technical staff at AT&T Bell Laboratories from 1990-1992.
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