First-Principles Simulation of Complex Materials
ORAL · W26 ·
Presentations
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Diffusion, Coalescence, and Reconstruction of Vacancy Defects in Graphene Layers
ORAL
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Authors
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Gun-Do Lee
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Euijoon Yoon
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Nong-Moon Hwang
- Seoul National University
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Alloying Contributions to Twinnability in Nickel: Testing the Rule of Thumb
ORAL
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Authors
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Donald Siegel
- US Naval Research Laboratory
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First principles studies of self-polarization in electroactive polymers
ORAL
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Authors
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Serge Nakhmanson
- Rutgers University
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Marco Buongiorno Nardelli
- NC State University
- NCSU and ORNL
- North Carolina State University
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Jerry Bernholc
- NC State University
- North Carolina State University
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Theoretical proposal and investigation of ferroelectric superlattices incorporating head-to-head and tail-to-tail 180$^\circ$ domain walls
ORAL
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Authors
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Xifan Wu
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David Vanderbilt
- Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA
- Department of Physics and Astronomy Rutgers, The State University of New Jersey, NJ 08854-8019, USA
- Rutgers University
- Rutgers University,NJ
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A First Principles Study of Graphitic-Like Structures of SiC
ORAL
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Authors
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Ming Yu
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Chacram Jayanthi
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Shi-Yu Wu
- University of Louisville
- Department of Physics, University of Louisville
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First Principles Study of Nanotubes of Boron.
ORAL
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Authors
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Kah Chun Lau
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Ranjit Pati
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Ravindra Pandey
- Michigan Technological University, Houghton, MI
- Michigan Technological Univ.
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First-principles simulations at constant electric polarization
ORAL
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Authors
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Oswaldo Dieguez
- Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA
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David Vanderbilt
- Department of Physics and Astronomy, Rutgers University, Piscataway, NJ 08854-8019, USA
- Department of Physics and Astronomy Rutgers, The State University of New Jersey, NJ 08854-8019, USA
- Rutgers University
- Rutgers University,NJ
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Adsorption and Diffusion of Pt and Au on the Stoichiometric and Reduced TiO$_2$ Rutile (110) Surfaces
ORAL
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Authors
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Hakim Iddir
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Serdar Ogut
- University of Illinois at Chicago
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Nigel Browning
- University of California Davis and Lawrence Berkeley National Laboratory
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Mark Disko
- Exxon-Mobil Research and Engineering
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Characterization of Silicon Nitride/Lanthanide-Oxide Interfaces at the Atomic Scale by Scanning Transmission Electron Microscopy and Density Functional Theory
ORAL
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Authors
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Juan C. Idrobo
- University of Illinois at Chicago
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A. Ziegler
- UC Davis
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M. Cinibulk
- Air Force Research Laboratory
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C. Kisielowski
- NCEM Lawrence Berkeley National Laboratory
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R. Ritchie
- UC Berkeley and NCEM Lawrence Berkeley National Laboratory
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N. Browning
- UC Davis and NCEM Lawrence Berkeley National Laboratory
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Serdar Ogut
- University of Illinois at Chicago
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Supercell issues in density functional calculations
ORAL
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Authors
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Peter A. Schultz
- Sandia National Laboratories
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Renee M. Van Ginhoven
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T.R. Mattsson
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Ann E. Mattsson
- Sandia National Laboratories
- Comp. Materials \& Molecular Biology MS 1110, Sandia National Labs, Albuquerque NM 87185-1110
- Computational Materials \& Molecular Biology MS 1110, Sandia National Laboratories, Albuquerque NM 87111-1110
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Optimal Cluster Expansions: Predicting Alloy Thermodynamics with Desired Accuracy
ORAL
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Authors
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Nikolai Zarkevich
- Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, IL 61801
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Duane D. Johnson
- University of Illinois at Urbana-Champaign
- Materials Science and Engineering, U. of Illinois -- Urbana-Champaign, Urbana, IL 61801
- Materials Science and Engineering, University of Illinois -- Urbana-Champaign
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Theoretical Study of Encapsulated Alkali Metal Atoms in Nanoporous Channels of ITQ-4 Zeolite: One-Dimensional Metals and Inorganic Electrides
ORAL
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Authors
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Hong Li
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S. D. Mahanti
- Michigan State University, Department of Physics and Astronomy, East Lansing, MI 48824, U.S.A.
- Department of Physics and Astronomy, Michigan State University
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Geometric simulation of structures containing rigid units
ORAL
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Authors
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Stephen Wells
- ASU
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A theoretical measure for deformation twinning in FCC metals
ORAL
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Authors
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Noam Bernstein
- Naval Research Laboratory
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Ellad Tadmor
- Technion - Israel Institute of Technology
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A First-principles Investigation of Superionic Behavior: $\alpha$-AgI as a Case Study
ORAL
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Authors
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Brandon Wood
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Nicola Marzari
- Department of Materials Science and Engineering, MIT
- DMSE, MIT, Cambridge, MA 02139
- Department of Materials Science and Engineering, Massachusetts Institute of Technology
- DMSE-MIT
- Department of Materials Science and Engineering and Institute for Soldier Nanotechnologies, Massachusetts Institute of Technology
- DMSE and ISN Massachusetts Institute of Technology
- Materials Science and Engineering, MIT
- Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139
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Excited spin multiplets of magnetic molecules from a DFT-based many-spin Hamiltonian
ORAL
Authors
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Kyungwha Park
- Georgetown Univ., Naval Research Lab, and Howard Univ.
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Mark Pederson
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C. Stephen Hellberg
- Naval Research Lab, Washington DC
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