Multiscale Modeling

Presentations

• Time Domain Propagation of Quantum and Classical Systems using a Wavelet Basis Set Method

  ORAL

  March 5, 2015, 11:15 AM – March 5, 2015, 11:27 AM

  Authors

  • Richard Lombardini

    • St. Mary's University (San Antonio, Texas)
    • St. Mary's University (San Antonio, TX)
    • St. Mary's University

  • Ewa Nowara

    • St. Mary's University (San Antonio, TX)

  • Bruce Johnson

    • Rice University

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• A Hamiltonian theory of adaptive resolution simulations of classical and quantum models of nuclei

  ORAL

  March 5, 2015, 11:27 AM – March 5, 2015, 11:39 AM

  Authors

  • Karsten Kreis

    • Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

  • Davide Donadio

    • Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

  • Kurt Kremer

    • Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

  • Raffaello Potestio

    • Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

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• Simulating long time behavior of materials: a case study of sintering of nanoparticles

  ORAL

  March 5, 2015, 11:39 AM – March 5, 2015, 11:51 AM

  Authors

  • Amit Samanta

    • Lawrence Livermore National Laboratory

  • Selim Elhadj

    • Lawrence Livermore National Laboratory

  • Jeff Bude

    • Lawrence Livermore National Laboratory

  • Tammy Olson

    • Lawrence Livermore National Laboratory

  • Jon Lee

    • Lawrence Livermore National Laboratory

  • Jae Hyuck Yoo

    • Lawrence Livermore National Laboratory

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• Time-dependent potential-functional embedding theory

  ORAL

  March 5, 2015, 11:51 AM – March 5, 2015, 12:03 PM

  Authors

  • Chen Huang

    • Department of Scientific Computing, Florida State University, USA

  • Florian Libisch

    • Institute for Theoretical Physics, Vienna University of Technology, Austria

  • Qing Peng

    • Rensselaer Polytechnic Institute
    • Department of Mechanical, Aerospace and Nuclear Engineering, Rensselaer Polytechnic Institute, USA

  • Emily Carter

    • Department of Mechanical and Aerospace Engineering, Princeton University, USA
    • Department of Mechanical and Aerospace Engineering, Program in Applied and Computational Mathematics, and the Andlinger Center for Energy and the Envi

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• Coupled molecular-dynamics and first-principle transport calculations of metal/oxide/metal heterostructures

  ORAL

  March 5, 2015, 12:03 PM – March 5, 2015, 12:15 PM

  Authors

  • Peter Zapol

    • Argonne Natl Lab

  • Dmitry Karpeyev

    • University of Chicago, Chicago, IL, United States
    • University of Chicago

  • Ketan Maheshwari

    • Argonne Natl Lab

  • Xiaoliang Zhong

    • Argonne Natl Lab
    • Argonne National Laboratory

  • Badri Narayanan

    • Argonne Natl Lab

  • Subramanian Sankaranarayanan

    • Argonne Natl Lab

  • Michael Wilde

    • Argonne Natl Lab

  • Olle Heinonen

    • Material Science Division, Argonne National Laboratory, Lemont, IL, United States
    • Argonne Natl Lab
    • Argonne National Laboratory

  • Ivan Rungger

    • School of Physics, AMBER and CRANN Institute, Trinity College, Dublin 2, Ireland
    • Trinity College

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• Quasi-continuum multiscale theory for confined Lennard-Jones fluid mixture

  ORAL

  March 5, 2015, 12:15 PM – March 5, 2015, 12:27 PM

  Authors

  • Mohammad H. Motevaselian

    • Univ of Illinois - Urbana

  • Sikandar Y. Mashayak

    • Univ of Illinois - Urbana

  • Narayana R. Aluru

    • Univ of Illinois - Urbana

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• Multiscale Investigations of the Oxidation of Stepped Cu Surfaces

  ORAL

  March 5, 2015, 12:27 PM – March 5, 2015, 12:39 PM

  Authors

  • Qing Zhu

    • Chemical Engineering, University of Pittsburgh

  • Wissam A. Saidi

    • Materials Science, University of Pittsburgh
    • Mechanical Engineering and Materials Science, Univ of Pittsburgh

  • Judith Yang

    • Chemical Engineering, University of Pittsburgh

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• A systematically improvable second-principles method including electron and lattice degrees of freedom

  ORAL

  March 5, 2015, 12:39 PM – March 5, 2015, 12:51 PM

  Authors

  • Pablo Garc\'{\i}a-Fern\'andez

    • Departamento CITIMAC, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander, Spain
    • CITIMAC, Universidad de Cantabria, Avda. de los Castros s/n, E-39005 Santander, Spain

  • Jacek Wojde\l

    • Institut de Ci\`encia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, E-08193 Bellaterra, Spain

  • Jorge Iniguez

    • Institut de Ci\`encia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, E-08193 Bellaterra, Spain
    • ICMAB-CSIC

  • Javier Junquera

    • Departamento CITIMAC, Universidad de Cantabria, Avenida de los Castros s/n, 39005 Santander, Spain
    • CITIMAC, Universidad de Cantabria, Avda. de los Castros s/n, E-39005 Santander, Spain

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• Mesoscale modeling of functional properties in core-shell nanoparticles

  ORAL

  March 5, 2015, 12:51 PM – March 5, 2015, 1:03 PM

  Authors

  • John Mangeri

    • Department of Physics, University of Connecticut, Storrs, CT, United States

  • Olle Heinonen

    • Material Science Division, Argonne National Laboratory, Lemont, IL, United States
    • Argonne Natl Lab
    • Argonne National Laboratory

  • Dmitry Karpeyev

    • University of Chicago, Chicago, IL, United States
    • University of Chicago

  • Serge Nakhmanson

    • Institute of Materials Science, University of Connecticut, Storrs, CT, United States
    • University of Connecticut
    • University of Connecticut - Storrs

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• The impact of resolution upon the complexity, information, thermodynamics, and transferability of coarse-grained models

  ORAL

  March 5, 2015, 1:03 PM – March 5, 2015, 1:15 PM

  Authors

  • Thomas Foley

    • Pennsylvania State University

  • M. Scott Shell

    • University of California, Santa Barbara

  • William Noid

    • Pennsylvania State University

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• Calculation of energy relaxation rates of fast particles by phonons in crystals

  ORAL

  March 5, 2015, 1:15 PM – March 5, 2015, 1:27 PM

  Authors

  • Micah Prange

    • Pacific Northwest National Laboratory

  • Luke Campbell

    • Pacific Northwest National Laboratory

  • Dangxin Wu

    • Pacific Northwest National Laboratory

  • Sebastien Kerisit

    • Pacific Northwest National Laboratory

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• Using the IRC n-Tiered model to generate exact numeric solutions for possible leptons

  ORAL

  March 5, 2015, 1:27 PM – March 5, 2015, 1:39 PM

  Authors

  • Aran Stubbs

    • Inframatter Research Center

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• A variational free-energy functional approach to the Schr\"{o}dinger-Poisson theory

  ORAL

  March 5, 2015, 1:39 PM – March 5, 2015, 1:51 PM

  Authors

  • Francisco J. Solis

    • School of Mathematical and Natural Sciences. Arizona State University

  • Vikram Jadhao

    • Department of Physics and Astronomy, Johns Hopkins University
    • Johns Hopkins University

  • Kaushik Mitra

    • None

  • Monica Olvera de la Cruz

    • Northwestern University
    • Northwestern Univ
    • Department of Materials Science and Engineering, Northwestern University
    • Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States
    • Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208
    • Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, USA

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• Ab initio quantum transport in atomic carbon chains

  ORAL

  March 5, 2015, 1:51 PM – March 5, 2015, 2:03 PM

  Authors

  • Andr\'es R. Botello-M\'endez

    • University of Louvain, Institute of Condensed Matter and Nanosciences (Belgium)

  • Jean-Christophe Charlier

    • University of Louvain, Institute of Condensed Matter and Nanosciences (Belgium)

  • Florian Banhart

    • Universit\'e de Strasbourg, Institut de Physique et Chimie des Mat\'eriaux (France)

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• Development of a non-equilibrium quantum transport calculation method based on constrained density functional

  ORAL

  March 5, 2015, 2:03 PM – March 5, 2015, 2:15 PM

  Authors

  • Han Seul Kim

    • Graduate School of EEWS, Korea Advanced Institute of Science and Technology

  • Yong-Hoon Kim

    • Graduate School of EEWS, Korea Advanced Institute for Science and Technology
    • Graduate School of EEWS, Korea Advanced Institute of Science and Technology
    • Korea Advanced Institute of Science and Technology

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