Focus Session: Petascale Science and Beyond: Applications and Opportunities for Materials Science II
FOCUS · G27 ·
Presentations
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Multi-Million-Atom Molecular Dynamics Simulations of Polymer Nanoparticle Composites using Explicit Solvent Treatment
ORAL
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Authors
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Sanket Deshmukh
- Argonne National Laboratory
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Ganesh Kamath
- University of Missouri-Columbia
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Derrick Mancini
- Argonne National Laboratory
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Subramanian Sankaranarayanan
- Argonne National Laboratory
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Experiment-scale molecular simulation study of liquid crystal thin films
ORAL
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Authors
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Trung Dac Nguyen
- Oak Ridge National Laboratory
- National Center for Computational Sciences, Oak Ridge National Laboratory
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Jan-Michael Carrillo
- Oak Ridge National Laboratory
- National Center for Computational Sciences, Oak Ridge National Laboratory
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Michael A. Matheson
- National Center for Computational Sciences, Oak Ridge National Laboratory
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W. Michael Brown
- Oak Ridge National Laboratory
- National Center for Computational Sciences, Oak Ridge National Laboratory
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Petascale Molecular Dynamics Simulations of Thermal Annealing of P3HT:PCBM Active Layers in Bulk Heterojunctions
ORAL
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Authors
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Jan-Michael Carrillo
- Oak Ridge National Laboratory
- National Center for Computational Sciences, Oak Ridge National Laboratory
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Rajeev Kumar
- Oak Ridge National Laboratory
- Computer Science and Mathematics Division and Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN
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Monojoy Goswami
- Oak Ridge National Laboratory
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S. Michael Kilbey II
- Department of Chemistry, University of Tennessee
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Bobby Sumpter
- Oak Ridge National Laboratory
- Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN
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W. Michael Brown
- Oak Ridge National Laboratory
- National Center for Computational Sciences, Oak Ridge National Laboratory
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Petascale resources and CP2K: enabling sampling, large scale models or correlation beyond DFT
COFFEE_KLATCH · Invited
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Authors
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Joost VandeVondele
- ETH Zurich
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Optimizing GW for Petascale HPC and Beyond
ORAL
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Authors
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Jack Deslippe
- Lawrence Berkeley National Lab
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Andrew Canning
- Lawrence Berkeley National Lab
- Computational Research Division, Lawrence Berkeley National Laboratory
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Yousef Saad
- University of Minnesota
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James R. Chelikowsky
- University of Texas at Austin
- Institute of Computational Engineering and Sciences, The University of Texas at Austin, Austin, TX
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Steven.G. Louie
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- UC Berkeley physics/ LBNL MSD
- Dept. of Physics UC Berkeley and Lawrence Berkeley National Lab
- University of California - Berkeley, Lawrence Berkeley National Laboratory
- Physics Department, UC Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley
- University of California, Berkeley
- UC Berkeley and Lawrence Berkeley National Laboratory
- Univ of California - Berkeley
- Dept. of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory
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Computing quasiparticle energies and band offsets for large systems
ORAL
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Authors
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Marco Govoni
- Department of Chemistry, University of California Davis
- Department of Chemistry, University of California, Davis
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Giulia Galli
- IME, The University of Chicago
- Institute for Molecular Engineering, The University of Chicago
- The University of Chicago
- University of California, Davis
- Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA
- Institute for Molecular Engineering, Univesrity of Chicago
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An accurate and scalable O(N) algorithm for First-Principles Molecular Dynamics computations on petascale computers and beyond
ORAL
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Authors
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Daniel Osei-Kuffuor
- Lawrence Livermore National Laboratory
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Jean-Luc Fattebert
- Lawrence Livermore National Laboratory
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Accelerating Hybrid Density Functional Theory Molecular Dynamics
ORAL
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Authors
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William Dawson
- UC Davis
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Francois Gygi
- Department of Computer Science, University of California, Davis
- University of California Davis
- UC Davis
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Phonon Quasi-Particles and Anharmonic Free Energy in Complex Systems
ORAL
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Authors
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Dong-Bo Zhang
- University of Minnesota, Twin Cities, MN 55455
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Tao Sun
- University of Minnesota, Twin Cities, MN 55455
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Renata Wentzcovitch
- University of Minnesota
- University of Minnesota, Twin Cities, MN 55455
- Department of Chemical Engineering and Materials Science, University of Minnesota
- Department of Chemical Engineering and Materials Science, Minnesota Supercomputing Institute, University of Minnesota, Twin Cities
- University of Minnesota, Twin Cities, MN, 554555
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Million atom DFT calculations using coarse graining and petascale computing
ORAL
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Authors
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Don Nicholson
- Oak Ridge National Laboratory
- Oak Ridge National Lab
- ORNL
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Kh. Odbadrakh
- Oak Ridge National Laboratory
- ORNL
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German Samolyuk
- Oak Ridge National Laboratory
- Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
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R.E. Stoller
- ORNL
- Oak Ridge National Laboratory
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X.G. Zhang
- Oak Ridge National Lab
- Oak Ridge National Laboratory
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G. Malcolm Stocks
- Oak Ridge National Laboratory
- Materials Science and Technology Division, Oak Ridge National Laboratory
- Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
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Atomic Structure Prediction with Large-Scale High Performance Computing
ORAL
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Authors
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Cai-Zhuang Wang
- Ames Lab
- Ames Laboratory-U.S. Department of Energy, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa, 50011, USA
- Ames Laboratory, DOE \& Iowa State University
- Iowa State University
- Ames laboratory--US DOE and Iowa State University
- Ames Laboratory
- Ames Laboratory - U.S. Department of Energy, Iowa State University
- Ames Lab, US DOE
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Bruce Harmon
- Ames Lab, US DOE
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Manh Cuong Nguyen
- Ames Lab, US DOE
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Xin Zhao
- Ames Lab, US DOE
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Kai-Ming Ho
- Ames Lab, US DOE
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ABSTRACT WITHDRAWN
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Dissipative Particle Dynamics Simulations at Extreme Scale: GPU Algorithms, Implementation and Applications
ORAL
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Authors
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Yu-Hang Tang
- Brown Univ
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George Karniadakis
- Brown Univ
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