Computational Discovery and Design of Novel Materials IV
FOCUS · E1 ·
Presentations
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Soft Functionals for Hard Matter
ORAL · Invited
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Authors
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Valentino R. Cooper
- Oak Ridge National Laboratory
- Oak Ridge National Lab
- Oak Ridge National Laboratory, Oak Ridge
- ORNL
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Simuck F. Yuk
- Oak Ridge National Laboratory
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Jaron Krogel
- Oak Ridge National Laboratory
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A van der Waals density functional study of 1T’-Td phase transition in semimetallic bulk MoTe2 and WTe2
ORAL
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Authors
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Hyun-Jung Kim
- Korea Institute for Advanced Study
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Ikutaro Hamada
- National Institute for Materials Science
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Young-Woo Son
- Korea Inst for Advanced Study
- Korea Institute for Advanced Study
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Failure of popular density functionals: Torsional potential of conjugated hetero double bonds
ORAL
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Authors
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Diana Tahchieva
- University of Basel
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Anatole von Lilienfeld
- University of Basel
- Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials (MARVEL), University of Basel
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Maximum Entropy Method applied to Real-time Time-Dependent Density Functional Theory
ORAL
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Authors
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Yasunari Zempo
- Hosei University
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Mitsuki Toogoshi
- Hosei University
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Satoru S. Kano
- Hosei University
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Exploring the features of $E_n{(\bf k)}$
ORAL
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Authors
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Andrew Supka
- Department of Physics and Science of Advanced Materials Program, Central Michigan University
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Nicholas Mecholsky
- Department of Physics and Vitreous State Laboratory, The Catholic University of America
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Cormac Toher
- Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
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Stefano Curtarolo
- Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
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Marco Buongiorno Nardelli
- Department of Physics and Department of Chemistry, University of North Texas
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Marco Fornari
- Department of Physics and Science of Advanced Materials Program, Central Michigan University
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High throughput quantum Monte Carlo calculations of material formation energies
ORAL
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Authors
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Kayahan Saritas
- Massachusetts Institute of Technology, Department of Materials Science
- Massachusetts Institute of Technology, Department of Materials Science and Engineering
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Tim Mueller
- Johns Hopkins University
- Johns Hopkins University Whiting School of Engineering
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Lucas K. Wagner
- University of Illinois at Urbana-Champaign
- Univ of Illinois - Urbana
- University of Illinois Urbana Champaign, Physics Department
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Jeffrey Grossman
- Massachusetts Institute of Technology, Department of Materials Science
- Massachusetts Institute of Technology
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Band structure diagram paths based on crystallography
ORAL
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Authors
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Yoyo Hinuma
- Kyoto University
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Giovanni Pizzi
- Ecole Polytechnique Federale de Lausanne
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Yu Kumagai
- Tokyo Institute of Technology
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Fumiyasu Oba
- Tokyo Institute of Technology
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Isao Tanaka
- Kyoto University
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Organic Materials Database: Electronic Structure Database with Focus on Data Mining
ORAL
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Authors
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Stanislav Borysov
- Nordita, KTH Royal Institute of Technology and Stockholm University, Sweden
- Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden
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Matthias Geilhufe
- Nordita, KTH Royal Institute of Technology and Stockholm University, Sweden
- Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden
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Alexander Balatsky
- Nordita, KTH Royal Institute of Technology, Stockholm University and Los Alamos National Laboratory
- Nordita, KTH Royal Institute of Technology and Stockholm University; Institute for Materials Science, Los Alamos National Laboratory, USA
- Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Stockholm, Sweden
- Nordita, KTH Royal Institute of Technology and Stockholm University; Institute for Materials Science, Los Alamos National Laboratory
- Los Alamos National Laboratory, NORDITA
- Institute for Materials Science, Los Alamos National Laboratory, USA; Nordita, KTH Royal Institute of Technology and Stockholm University, Sweden
- Nordita, Center for Quantum Materials, KTH Royal Institute of Technology and Stockholm University, Roslagstullsbacken 23, SE-106 91 Stockholm, Sweden
- Nordita, Center for Quantum Materials, Stockholm University and KTH, Stockholm and Institute for Materials Science, LANL, Los Alamos, USA
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AFLOWSYM: A robust procedure to perform the complete symmetry analysis of crystals
ORAL
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Authors
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David Hicks
- Duke University
- Dept. of Mechanical Engineering and Materials Science, Duke University
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Corey Oses
- Dept. of Mechanical Engineering and Materials Science, Duke University
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Stefano Curtarolo
- Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
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Universal Fragment Descriptors for Predicting Electronic and Mechanical Properties of Inorganic Crystals
ORAL
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Authors
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Corey Oses
- Duke University
- Duke Univ
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Olexandr Isayev
- Univ of North Carolina, Chapel Hill
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Cormac Toher
- Dept. of Mechanical Engineering and Materials Science, Duke University, Durham, NC
- Duke University
- Duke Univ
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Stefano Curtarolo
- Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
- Duke Univ
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Alexander Tropsha
- Univ of North Carolina, Chapel Hill
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Finding hot atoms on a cold substrate: a Manganese Oxide Cluster Decorated with Water
ORAL
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Authors
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Jianwei Sun
- Univ of Texas, El Paso
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Mark Pederson
- Johns Hopkins University
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Formulation of an entropy descriptor for entropy stabilized compounds from high-throughput DFT
ORAL
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Authors
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Pranab Sarker
- Dept. of Mech. Eng. and Mat. Science, Duke University
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Cormac Toher
- Dept. of Mech. Eng. and Mat. Science, Duke University
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Tyler Harrington
- Dept. of NanoEng., UCSD
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Joshua Gild
- Dept. of NanoEng., UCSD
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Jian Luo
- Dept. of NanoEng., UCSD
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Jon-Paul Maria
- Dept. of Mat. Science and Eng., NCSU
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Don Brenner
- Dept. of Mat. Science and Eng., NCSU
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Kenneth Vecchio
- Dept. of NanoEng., UCSD
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Stefano Curtarolo
- Dept. of Mech. Eng. and Mat. Science, Duke University
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Conductivity in amorphous chalcogenides.
ORAL
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Authors
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Kiran Prasai
- Ohio University
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Parthapratim Biswas
- The University of Southern Mississippi
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David Drabold
- Ohio University,USA
- Ohio University
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