Focus Session: High Performance Computing in Density Functional Theory
FOCUS · D27 ·
Presentations
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Accuracy, Speed, Scalability: the Challenges of Large-Scale DFT Simulations
COFFEE_KLATCH · Invited
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Authors
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Francois Gygi
- Department of Computer Science, University of California, Davis
- University of California Davis
- UC Davis
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Challenges and advances in large-scale DFT calculations on GPUs
ORAL
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Authors
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Heather Kulik
- MIT
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Implementation of the Small Box Fast Fourier Transformation Method within Orbital-Free Density Functional Theory
ORAL
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Authors
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Mohan Chen
- Princeton University
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Xiang-Wei Jiang
- State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences
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Linwang Wang
- Lawrence Berkeley National Laboratory
- Materials Sciences Division, Lawrence Berkeley National Laboratory
- JCAP, Materials Sciences Division, Lawrence Berkeley National Lab
- Material Science Division, Lawrence Berkeley National Laboratory
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Emily Carter
- Princeton Univ
- Princeton University
- Department of Mechanical and Aerospace Engineering, Princeton University
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Planning the next generation of density functional codes
ORAL
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Authors
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Grady Schofield
- University of Texas at Austin
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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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Yousef Saad
- University of Minnesota
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High Performance Computing for Large Systems: Using Real Space Pseudopotentials for Metal-Semiconductor Interfaces
ORAL
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Authors
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Jaime Souto
- University of Texas at Austin
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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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Tzu-Liang Chan
- Hong Kong Baptist University
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Kai-Ming Ho
- Ames laboratory--US DOE and Iowa State University
- Iowa State University
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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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Shengbai Zhang
- Rensselaer Polytechnic Institute
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Linear-Scaling Density Functional Theory Simulations of Nanomaterials with the ONETEP code: vdW-DF and PAW methodology and OpenMP/MPI hybrid parallelism
ORAL
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Authors
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Nicholas Hine
- University of Cambridge
- University of Cambridge, U.K.
- Cambridge University
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Gabriel Constantinescu
- University of Cambridge, U.K.
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Mike Payne
- Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, UK
- University of Cambridge, U.K.
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Lampros Andrinopoulos
- Imperial College London, U.K.
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Arash Mostofi
- Departments of Materials and Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, UK
- Imperial College London
- Imperial College London, Departments of Materials and Physics, London SW7 2AZ and the Thomas Young Centre for Theory and Simulation of Materials, UK
- Imperial College of London
- Imperial College London, U.K.
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Peter Haynes
- Imperial College London
- Imperial College London, U.K.
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Karl Wilkinson
- University of Southampton, U.K.
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Jacek Dziedzic
- University of Southampton, U.K.
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Chris-Kriton Skylaris
- University of Southampton, U.K.
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Plane Wave First-principles Materials Science Codes on Multicore Supercomputer Architectures
ORAL
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Authors
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Andrew Canning
- Lawrence Berkeley National Lab
- Computational Research Division, Lawrence Berkeley National Laboratory
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Jack Deslippe
- National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory
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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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ABINIT: Plane-Wave-Based Density-Functional Theory on High Performance Computers
COFFEE_KLATCH · Invited
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Authors
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Marc Torrent
- CEA, DAM, DIF, F-91297 Arpajon, France
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MBPT calculations with ABINIT
ORAL
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Authors
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Matteo Giantomassi
- Universit\'e catholique de Louvain, NAPS, Louvain-la-Neuve, Belgium
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Georg Huhs
- Barcelona Supercomputing Center
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David Waroquiers
- Universit\'e catholique de Louvain, NAPS, Louvain-la-Neuve, Belgium
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Xavier Gonze
- Universit\'e catholique de Louvain, NAPS, Louvain-la-Neuve, Belgium
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SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation
ORAL
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Authors
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Lin Lin
- Lawrence Berkeley Natl Lab
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Georg Huhs
- Barcelona Supercomputing Center
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Alberto Garcia
- Institut de Ciencia de Materials de Barcelona
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Chao Yang
- Lawrence Berkeley Natl Lab
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A linear-scaling implementation of time-dependent density-functional theory (TDDFT) in the linear-response formalism
ORAL
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Authors
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Tim Zuehlsdorff
- Imperial College London
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Nicholas Hine
- University of Cambridge
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James Spencer
- Imperial College London
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Nicholas Harrison
- Imperial College London
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Jason Riley
- Imperial College London
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Peter Haynes
- Imperial College London
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