Focus Session: Computational Design of Materials: Electronic Structure Methods for Materials - Faster and More Accurate
ORAL · T7 ·
Presentations
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How accurate is Density Functional Theory in Predicting Reaction Energies Relevant to Phase Stability?
ORAL
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Authors
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Geoffroy Hautier
- Massachusetts Institute of Technology
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Shyue Ping Ong
- Massachusetts Institute of Technology
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Anubhav Jain
- Massachusetts Institute of Technology
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Charles J. Moore
- Massachusetts Institute of Technology
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Gerbrand Ceder
- Massachusetts Institute of Technology
- Massachusetts Inst of Tech-MIT
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Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation:Fitted elemental-phase Reference Energies (FERE)
ORAL
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Authors
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Vladan Stevanovic
- National Renewable Energy Laboratory, Golden CO
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Xiuwen Zhang
- National Renewable Energy Laboratory, Golden CO
- Colorado School of Mines, Golden, CO 80401
- Colorado School of Mines, Golden, USA
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Stephan Lany
- National Renewable Energy Laboratory, Golden CO
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Alex Zunger
- University of Colorado, Boulder CO
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Correction to DFT Interaction Energies by an Empirical Dispersion Term Valid for a Range of Intermolecular Distances
ORAL
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Authors
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Christos Deligkaris
- Department of Physics, Purdue University
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Jorge H. Rodriguez
- Department of Physics, Purdue University
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Accurate predictions of biomolecular interactions using density functional theory based semi-empirical alchemical derivatives in chemical compound space
ORAL
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Authors
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Anatole von Lilienfeld
- Leadership Computing Facility, Argonne National Laboratory, Argonne, IL
- Argonne National Laboratory
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Preliminary results in data mining for materials
ORAL
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Authors
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Da Gao
- University of Minnesota at Twin Cities
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Yousef Saad
- University of Minnesota at Twin Cities
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James Chelikowsky
- University of Texas at Austin
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Expediting Solutions for the Electronic Structure of Large Systems: A Spectrum Slicing Algorithm
ORAL
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Authors
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Grady Schofield
- University of Texas
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James Chelikowsky
- The University of Texas at Austin
- University of Texas
- University of Texas at Austin
- Institute for Computational Engineering and Sciences, The University of Texas at Austin
- Institute for Computational Engineering and Sciences and Departments of Chemical Engineering and Physics, The University of Texas at Austin
- UT Austin
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Yousef Saad
- University of Minnesota
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Density Functional Theory using Multiresolution Analysis with MADNESS
ORAL
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Authors
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Scott Thornton
- Joint Institute for Computational Sciences
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Robert Harrison
- Joint Institute for Computational Sciences
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GPU speedup of the plane wave pseudopotential density functional theory calculations
ORAL
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Authors
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Lin-Wang Wang
- Materials Sciences Division, Lawrence Berkeley National Laboratory
- Materials Sciences Division, LBNL
- Material Science Division, Lawrence Berkeley National Lab, Berkeley, CA, 94720
- Lawrence Berkeley National Laboratory
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Weile JIa
- Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing, China
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Zongyan Cao
- Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing, China
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Long Wang
- Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing, China
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Xuebin Chi
- Supercomputing Center, Computer Network Information Center, Chinese Academy of Sciences, Beijing, China
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Weiguo Gao
- School of Mathematical Sciences, Fudan University, Shanghai, China
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Linear-scaling DFT+U applied to hole localization and Friedel oscillations in very dilute (Ga,Mn)As
ORAL
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Authors
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Arash Mostofi
- Imperial College London
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David O'Regan
- Swiss Federal Institute of Technology Lausanne (EPFL)
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Nicholas Hine
- Imperial College London
- Thomas Young Centre, Imperial College London, United Kingdom
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Michael Payne
- University of Cambridge
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G0W0 implementation using Lanczos algorithm and Sternheimer equation
ORAL
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Authors
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Jonathan Laflamme Janssen
- University of Montreal
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Nicolas Berube
- University of Montreal
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Gabriel Antonius
- University of Montreal
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Michel Cote
- University of Montreal
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Dynamical Cluster Approximation: Cluster Extension of CPA for Disordered System
ORAL
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Authors
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Chinedu Ekuma
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803, USA
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA
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Wei Ku
- Brookhaven National Laboratory/ Stony Brook University
- Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York, 11973, USA
- Brookhaven National Laboratory
- CMPMSD, Brookhaven National Laboratory
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Tom Berlijn
- Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York, 11973, USA
- Brookhaven National Laboratory
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Juana Moreno
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803, USA
- Louisiana State University
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA
- Department of Physics and Astronomy, Louisiana State University
- Department of Physics \& Astronomy, Louisiana State University
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Mark Jarrell
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803, USA
- Louisiana State University
- Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA
- Louisiana State University (LSU)
- Department of Physics and Astronomy, Louisiana State University
- Department of Physics \& Astronomy, Louisiana State University
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Analyzing electron-electron correlations at nanoscale: a DFT+DMFT code for nanosystems
ORAL
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Authors
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Volodymyr Turkowski
- Physics Department and NSTC, University of Central Florida
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Alamgir Kabir
- Physics Department and NSTC, University of Central Florida
- Department of Physics, University of Central Florida, Orlando, Fl 32816
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Talat S. Rahman
- Physics Department and NSTC, University of Central Florida
- Physics Department, University of Central Florida
- Department of Physics and NSTC, University of Central Florida, Orlando, Fl 32816
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Using Machine Learning to Accelerate Complex Atomic Structure Elucidation
ORAL
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Authors
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William Brouwer
- The Pennsylvania State University
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Lazaro Calderin
- The Pennsylvania State University
- Research Computing and Cyberinfrastructure, Penn State, University Park 16802, PA, USA
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Lazaro Calderin
- The Pennsylvania State University
- Research Computing and Cyberinfrastructure, Penn State, University Park 16802, PA, USA
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