Focus Session: Computational Design of Materials - Structure Prediction

Presentations

• Crystal structure prediction: a novel approach based on minima hopping

  ORAL

  Feb. 27, 2012, 8:00 AM – Feb. 27, 2012, 8:12 AM

  Authors

  • Maximilian Amsler

    • University of Basel

  • Stefan Goedecker

    • University of Basel

  View abstract →

• Adaptive Genetic Algorithm method for Crystal Structure Prediction and Materials Discovery

  ORAL

  Feb. 27, 2012, 8:12 AM – Feb. 27, 2012, 8:24 AM

  Authors

  • Cai-Zhuang Wang

    • Iowa State University and Ames Laboratory-U.S. DOE
    • Ames Laborotory, Iowa State University
    • Iowa State University and Ames Lab
    • Ames Laboratory
    • Ames Laboratory, Iowa State U, Ames, Iowa 50011

  • Min Ji

    • Iowa State University
    • Ames Laboratory, Iowa State U, Ames, Iowa 50011

  • Shunqing Wu

    • Ames Laboratory, Iowa State U, Ames, Iowa 50011

  • Koichiro Umemoto

    • University of Minnesota
    • U of Minnesota and Ames Laboratory, Iowa State U

  • Renata Wentzcovitch

    • University of Minnesota
    • Univ of Minnesota

  • Kai-Ming Ho

    • Department of Physics and Astronomy and Ames Laboratory, Iowa State University
    • Iowa State University and Ames Laboratory-U.S. DOE
    • Ames Laborotory, Iowa State University
    • Ames Laboratory, Iowa State U, Ames, Iowa 50011

  View abstract →

• Periodic structure optimization via local heat pulse-quench cycles employing the GULP code

  ORAL

  Feb. 27, 2012, 8:24 AM – Feb. 27, 2012, 8:36 AM

  Authors

  • Arnulf M\"{o}bius

    • Institute for Theoretical Solid State Physics, IFW, Dresden, Germany

  • J. Christian Sch\"{o}n

    • Max Planck Institute for Solid State Research, Stuttgart, Germany

  View abstract →

• Mapping the Materials Genome through Combinatorial Informatics

  COFFEE_KLATCH · Invited

  Feb. 27, 2012, 8:36 AM – Feb. 27, 2012, 9:12 AM

  Authors

  • Krishna Rajan

    • Iowa State University

  View abstract →

• Diamondlike carbo-boride C5B compound? Testing crystal structures and stability with Global Space Group Optimization ( GSGO)

  ORAL

  Feb. 27, 2012, 9:12 AM – Feb. 27, 2012, 9:24 AM

  Authors

  • Arkadiy Mikhaylushkin

    • National Renewable Energy Laboratory, USA

  • Xiuwen Zhang

    • National Renewable Energy Laboratory, Golden CO
    • Colorado School of Mines, Golden, CO 80401
    • Colorado School of Mines, Golden, USA

  • Alex Zunger

    • University of Colorado
    • University of Colorado, Boulder, Colorado 80309, USA
    • University of Colorado, Boulder, Colorado 80309
    • University of Colorado Boulder
    • University of Colorado at Boulder, CO
    • University of Colorado, Boulder, USA

  View abstract →

• Hands-free thermodynamic alloy modeling of $\sim$700 binary alloys using a Bayesian approach: Part I

  ORAL

  Feb. 27, 2012, 9:24 AM – Feb. 27, 2012, 9:36 AM

  Authors

  • Gus Hart

    • Brigham Young University

  • Lance J. Nelson

    • Brigham Young University

  • Stefano Curtarolo

    • Duke University

  • C. Shane Reese

    • Brigham Young University

  View abstract →

• Hands-free thermodynamic alloy modeling of $\sim$700 binary alloys using a Bayesian approach: Part II

  ORAL

  Feb. 27, 2012, 9:36 AM – Feb. 27, 2012, 9:48 AM

  Authors

  • Lance J. Nelson

    • Brigham Young University

  • Stefano Curtarolo

    • Duke University

  • C. Shane Reese

    • Brigham Young University

  • Gus Hart

    • Brigham Young University

  View abstract →

• Sorting stable from unstable hypothetical compounds and determining the electronic structure of interesting candidates : The case of Half-Heusler Filled Tetrahedral ABX structures

  ORAL

  Feb. 27, 2012, 9:48 AM – Feb. 27, 2012, 10:00 AM

  Authors

  • Xiuwen Zhang

    • National Renewable Energy Laboratory, Golden CO
    • Colorado School of Mines, Golden, CO 80401
    • Colorado School of Mines, Golden, USA

  • Liping Yu

    • National Renewable Energy Lab., Golden, CO 80401

  • Andriy Zakutayev

    • National Renewable Energy Lab., Golden, CO 80401

  • David Ginley

    • National Renewable Energy Lab., Golden, CO 80401

  • Alex Zunger

    • University of Colorado, Boulder, CO 80305

  View abstract →

• Band-structure predictions for A2BX4 discovery compounds

  ORAL

  Feb. 27, 2012, 10:00 AM – Feb. 27, 2012, 10:12 AM

  Authors

  • Stephan Lany

    • National Renewable Energy Lab., Golden, CO

  • V. Stevanovic

    • National Renewable Energy Lab., Golden, CO

  • Alex Zunger

    • University of Colorado
    • University of Colorado, Boulder, Colorado 80309, USA
    • University of Colorado, Boulder, Colorado 80309
    • University of Colorado Boulder
    • University of Colorado at Boulder, CO
    • University of Colorado, Boulder, USA

  View abstract →

• New Crystal Structures Identified for PtO and PtO$_2$ using Density Functional Theory Calculations

  ORAL

  Feb. 27, 2012, 10:12 AM – Feb. 27, 2012, 10:24 AM

  Authors

  • Juarez L.F. Da Silva

    • University of Sao Paulo

  • Ricardo K. Nomiyama

    • University of Sao Paulo

  • Mauricio J. Piotrowski

    • Federal University of Santa Maria

  View abstract →

• Simulation of structural and electronic properties of amorphous tungsten oxycarbides

  ORAL

  Feb. 27, 2012, 10:24 AM – Feb. 27, 2012, 10:36 AM

  Authors

  • Kaliappan Muthukumar

    • Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt, Germany

  • Harald O. Jeschke

    • Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt, Germany

  • Roser Valenti

    • Institut fuer Theoretische Physik, Goethe-Universitaet Frankfurt, Max-von-Laue-Str. 1, 60438 Frankfurt, Germany

  View abstract →

• Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method

  ORAL

  Feb. 27, 2012, 10:36 AM – Feb. 27, 2012, 10:48 AM

  Authors

  • Xinyu Luo

    • Fudan University

  • Jihui Yang

    • Fudan University

  • Xingao Gong

    • Fudan University

  • Hongjun Xiang

    • Fudan University
    • Key Laboratory for Computational Physical Sciences (MOE) and Surface Physics Laboratory, Fudan University

  • Hanyu Liu

    • Jilin University

  • Yanchao Wang

    • Jilin Univ

  • Yanming Ma

    • Jilin University

  View abstract →

• Quantum confined Schottky barriers: Tuning the Schottky-Mott and Bardeen Limits

  ORAL

  Feb. 27, 2012, 10:48 AM – Feb. 27, 2012, 11:00 AM

  Authors

  • 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

  • Tzu-Liang Chan

    • University of Texas at Austin

  • Kai-Ming Ho

    • Iowa State University and Ames Laboratory

  • Cai-Zhuang Wang

    • Iowa State University and Ames Laboratory-U.S. DOE
    • Ames Laborotory, Iowa State University
    • Iowa State University and Ames Lab
    • Ames Laboratory
    • Ames Laboratory, Iowa State U, Ames, Iowa 50011

  • Shengbai Zhang

    • Rensselaer Polytechnic Institute

  View abstract →