Computational Discovery and Design of Novel Materials VIII

Presentations

• Computational Discovery of New Materials Under Pressure

  COFFEE_KLATCH · Invited

  March 15, 2017, 8:00 AM – March 15, 2017, 8:36 AM

  Authors

  • Eva Zurek

    • SUNY - Buffalo

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• The role of representation and training set selection for improved machine learning models of matter

  ORAL

  March 15, 2017, 8:36 AM – March 15, 2017, 8:48 AM

  Authors

  • Bing Huang

    • University of Basel

  • 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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• Inverse problems in complex material design: Applications to non-crystalline solids

  ORAL

  March 15, 2017, 8:48 AM – March 15, 2017, 9:00 AM

  Authors

  • Parthapratim Biswas

    • The University of Southern Mississippi
    • The University of Southern Mississippi,USA

  • David Drabold

    • Ohio University,USA
    • Ohio University

  • Stephen Elliott

    • University of Cambridge,UK

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• An Integrated Computational and Data Environment to Support Multiscale Modeling of Soft Materials for the Materials Genome Initiative

  ORAL

  March 15, 2017, 9:00 AM – March 15, 2017, 9:12 AM

  Authors

  • Frederick Phelan Jr.

    • NIST - Natl Inst of Stds & Tech

  • Thomas Rosch

    • NIST - Natl Inst of Stds & Tech

  • Cheol Jeong

    • NIST - Natl Inst of Stds & Tech

  • Brian Moroz

    • NIST - Natl Inst of Stds & Tech

  • Sharief Youssef

    • NIST - Natl Inst of Stds & Tech

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• A materials genomic approach to design of nucleating agents

  ORAL

  March 15, 2017, 9:12 AM – March 15, 2017, 9:24 AM

  Authors

  • Alexander Bourque

    • MIT

  • Rebecca Locker

    • ExxonMobil Research and Engineering

  • Gregory Rutledge

    • MIT
    • Massachusetts Inst of Tech-MIT

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• An alternative structure of TiO2 with higher energy valence band edge

  ORAL

  March 15, 2017, 9:24 AM – March 15, 2017, 9:36 AM

  Authors

  • Sinisa Coh

    • Mechanical Engineering, Materials Science and Engineering, UC Riverside
    • UC Riverside

  • Peter Y. Yu

    • UC Berkeley and LBL

  • Yuta Aoki

    • Tokyo Institute of Technology

  • Susumu Saito

    • Tokyo Institute of Technology

  • Steven G. Louie

    • UC Berkeley and LBL

  • Marvin L. Cohen

    • UC Berkeley and LBL

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• Tuning Electronic Structure of Si$_{\mathrm{24}}$ by Doping and Strain

  ORAL

  March 15, 2017, 9:36 AM – March 15, 2017, 9:48 AM

  Authors

  • Jiajun Linghu

    • Natl Univ of Singapore

  • Lei Shen

    • Natl Univ of Singapore
    • Engineering Science Programme, National University of Singapore

  • Ming Yang

    • Institute of Materials Research and Engineering, A*-STAR

  • Yuan Ping Feng

    • Natl Univ of Singapore
    • Department of Physics, National University of Singapore

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• Comptational Design Of Functional CA-S-H and Oxide Doped Alloy Systems

  ORAL

  March 15, 2017, 9:48 AM – March 15, 2017, 10:00 AM

  Authors

  • Shizhong Yang

    • Southern University and A&M College

  • Lokeshwar Chilla

    • Southern University and A&M College

  • Shizhong Yang

    • Southern University and A&M College

  • Kuo Li

    • Southern University and A&M College
    • Southern University and A \& M College, Baton Rouge, Louisiana

  • Scott Wicker

    • Southern University and A&M College

  • Guang-Lin Zhao

    • Southern University and A&M College
    • Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, Louisiana, 70813, USA
    • Southern University and A \& M College, Baton Rouge, Louisiana

  • Ebrahim Khosravi

    • Southern University and A&M College

  • Shuju Bai

    • Southern University and A&M College

  • Boliang Zhang

    • Department of Mechanical and Industrial Engineering, Louisiana State Univ - Baton Rouge
    • Louisiana State University

  • Shengmin Guo

    • Department of Mechanical and Industrial Engineering, Louisiana State Univ - Baton Rouge
    • Louisiana State University
    • Department of Mechanical and Industrial Engineering, Louisiana State University, Baton Rouge, LA 70803

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• First Principles Calculation of Formation Energy for Nd-Fe-B compounds

  ORAL

  March 15, 2017, 10:00 AM – March 15, 2017, 10:12 AM

  Authors

  • Adie Hanindriyo

    • Japan Adv Inst of Sci and Tech

  • Soumya Sridar

    • Indian Institute of Technology Madras

  • K.C. Hari Kumar

    • Indian Institute of Technology Madras

  • Ryo Maezono

    • Japan Adv Inst of Sci and Tech

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• Multi-level approach for design and synthesis of energetic materials with tailored properties

  ORAL

  March 15, 2017, 10:12 AM – March 15, 2017, 10:24 AM

  Authors

  • Phil Pagoria

    • Lawrence Livermore National Laboratory

  • Roman Tsyshevskiy

    • University of Maryland College Park

  • Guzel Garifzianova

    • Kazan National Research Technological University

  • Aleksandr Smirnov

    • Bakhirev Scientific Research Institute of Mechanical Engineering

  • Maija Kuklja

    • University of Maryland College Park
    • Department of Materials Science and Engineering, University of Maryland, College Park, MD 20742, USA
    • University Of Maryland College Park

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• High-resolution functional renormalization group calculations for interacting fermions on the square lattice

  ORAL

  March 15, 2017, 10:24 AM – March 15, 2017, 10:36 AM

  Authors

  • Julian Lichtenstein

    • RWTH Aachen
    • Institute for Theoretical Solid State Physics, RWTH Aachen University

  • David S\'anchez de la Pe\~na

    • RWTH Aachen
    • Institute for Theoretical Solid State Physics, RWTH Aachen University

  • Daniel Rohe

    • J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich GmbH

  • Edoardo Di Napoli

    • J\"ulich Supercomputing Centre, Forschungszentrum J\"ulich GmbH

  • Carsten Honerkamp

    • RWTH Aachen
    • Institute for Theoretical Solid State Physics, RWTH Aachen University

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• Entanglement entropy and computational complexity of the Anderson impurity model out of equilibrium

  ORAL

  March 15, 2017, 10:36 AM – March 15, 2017, 10:48 AM

  Authors

  • Zhuoran He

    • Columbia University

  • Andrew Millis

    • Columbia University
    • Columbia Univ

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• Nanoscale Charge Balancing Mechanism in Calcium-Silicate-Hydrate Gels: Novel Complex Disordered Materials from First-principles

  ORAL

  March 15, 2017, 10:48 AM – March 15, 2017, 11:00 AM

  Authors

  • Ongun Ozcelik

    • Princeton Univ
    • Princeton University

  • Claire White

    • Princeton Univ

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