Electronic Structure Methods I
ORAL · A27 ·
Presentations
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Selectively Localized and Symmetric Wannier Functions
ORAL
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Authors
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Runzhi Wang
- Columbia Univ
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Emanuel Lazar
- University of Pennsylvania
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Hyowon Park
- Columbia University
- Columbia Univ
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Andrew Millis
- Columbia University
- Department of Physics, Columbia University, New York, NY 10027, USA
- Department of Physics, Columbia University
- Columbia Univ
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Chris Marianetti
- Columbia Univ
- Columbia University
- Department of Applied Physics and Applied Mathematics, Columbia University
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Failure of hybrid functionals to predict band gaps of materials at nanoscale
ORAL
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Authors
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Xinquan Wang
- Department of Physics, Colorado School of Mines
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Zhigang Wu
- Department of Physics, Colorado School of Mines
- Colorado School of Mines
- The Colorado School of Mines
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DFT properties of Quasi-One-Dimensional Nanostructured Materials
ORAL
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Authors
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John Mintmire
- Oklahoma State University
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Junwen Li
- University of Pennsylvania
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Daniel Gunlycke
- US Naval Research Laboratory
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Carter White
- US Naval Research Laboratory
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A Self-consistent Mixing Parameter Scheme for Hybrid Functionals Applied to Periodic Systems
ORAL
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Authors
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Jonathan Skone
- Department of Chemistry, University of California, Davis
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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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Charged excitations in extended nanostructures from Koopmans-compliant functionals
ORAL
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Authors
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Nicolas Poilvert
- Department of Materials Science and Engineering, The Pennsylvania State University
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Ismaila Dabo
- Department of Materials Science and Engineering, The Pennsylvania State University
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Hybrid functional and quasiparticle calculations of the Schottky barrier height at TiN/HfO$_{2}$ interface
ORAL
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Authors
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Young Jun Oh
- Department of Physics, KAIST
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Alex Taekyung Lee
- Department of Physics, KAIST
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Hyeon-Kyun Noh
- Samsung Electronics Co., Ltd.
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K.J. Chang
- Department of Physics, Korea Advanced Institute of Science and Technology
- Department of Physics, KAIST
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Unfolding the Berry curvature of supercell calculations
ORAL
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Authors
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Raffaello Bianco
- Univ Trieste, Italy
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Raffaele Resta
- Univ Trieste, Italy
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Ivo Souza
- Universidad del Pais Vasco
- Universidad del Pais Vasco, Spain
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Relaxation of atomic orbitals in a plane-wave basis set
ORAL
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Authors
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Jose Luis Martins
- Departamento de F\'isica, Instituto Superior T{\'e}cnico, Universidade de Lisboa, and INESC-MN, Lisboa, Portugal
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Carlos L. Reis
- INESC-MN, Lisboa, Portugal
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Consistent treatment of charged systems within periodic boundary conditions: The Projector Augmented-Wave and pseudopotential methods revisited
ORAL
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Authors
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Jean-Paul Crocombette
- CEA, DEN, Service de Recherches de Metallurgie Physique, F-91191 Gif-sur-Yvette, France
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Fabien Bruneval
- CEA, DEN, Service de Recherches de Metallurgie Physique, F-91191 Gif-sur-Yvette, France
- CEA Saclay, SRMP
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Xavier Gonze
- Univ Catholique de Louvain
- European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universite catholique de Louvain, Chemin des Etoiles 8
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Boris Dorado
- CEA, DAM, DIF, F-91297 Arpajon, France
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Marc Torrent
- CEA, DAM, DIF, F-91297 Arpajon, France
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Francois Jollet
- CEA, DAM, DIF, F-91297 Arpajon, France
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A finite-size supercell correction scheme for charged defects in one-dimensional systems: Application to impurities in silicon nanowires
ORAL
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Authors
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Sunghyun Kim
- Dept. Physics, KAIST, Korea
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Ji-Sang Park
- National Renewable Energy Laboratory
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K.J. Chang
- Dept. Physics, KAIST, Korea
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Optimized Gaussian Basis Sets for Plane-Wave Compatible Calculations
ORAL
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Authors
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Jin Cheng
- Department of chemsitry, Princeton Univeristy
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Florian Libisch
- Department of Mechanical and Aerospace Engineering, Princeton University
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Mohan Chen
- Department of Mechanical and Aerospace Engineering, Princeton University
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Emily Carter
- Princeton Univ
- Princeton University
- Department of Mechanical and Aerospace Engineering, Princeton University
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Shirley Reduced Basis DFT: plane-wave generality and accuracy at reduced computational cost
ORAL
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Authors
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Maxwell Hutchinson
- University of Chicago
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David Prendergast
- Lawrence Berkeley National Laboratory
- The Molecular Foundry, Lawrence Berkeley National Laboratory
- Lawrence Berkeley National Lab
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Relativistic Optimized Norm-Conserving Vanderbilt Pseudopotentials
ORAL
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Authors
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D.R. Hamann
- Dept. of Physics and Astronomy, Rutgers University
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Visualizing the Kohn-Sham kinetic energy density in molecules
ORAL
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Authors
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Antonio C. Cancio
- Ball State University
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Aeryk Kuna
- Ball State University
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An investigation of the generalized phase shifts and the integrated density of states for full-potential single site scattering
ORAL
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Authors
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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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Yang Wang
- Pittsburgh Supercomputing Center, Carnegie Mellon University
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J. Sam Faulkner
- Department of Physics, Florida Atlantic University
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