Computational Applications and Methods II

Presentations

• Spin-Polarized Nonadiabatic Dynamics with Local Basis Sets

  ORAL

  March 5, 2015, 2:30 PM – March 5, 2015, 2:42 PM

  Authors

  • Robert Hoyt

    • Harvard University Department of Physics

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Harvard University School of Engineering and Applied Sciences

  • Georgios Tritsaris

    • Harvard University School of Engineering and Applied Sciences
    • SEAS, Harvard University

  • Oscar Granas

    • Harvard University School of Engineering and Applied Sciences
    • SEAS, Harvard University and Dept. of Physics and Astronomy, Uppsala University

  • Efthimios Kaxiras

    • Department of Physics and School of Engineering and Applied Sciences, Harvard University
    • Harvard University
    • Harvard University Department of Physics and School of Engineering and Applied Sciences
    • Dept. of Physics, Harvard University
    • Department of Physics, Harvard University
    • Physics Department, Harvard University

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• ABSTRACT WITHDRAWN

  March 5, 2015, 2:42 PM – March 5, 2015, 2:54 PM

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• Ultrafast Electron-Ion Dynamics Near Aluminum Surfaces

  ORAL

  March 5, 2015, 2:54 PM – March 5, 2015, 3:06 PM

  Authors

  • Andre Schleife

    • Univ of Illinois - Urbana
    • University of Illinois at Urbana-Champaign
    • University of Illinois-Urbana

  • Kai Wells

    • Univ of Illinois - Urbana

  • Sam Knewstub

    • Univ of Illinois - Urbana

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• New spectroscopic approaches for periodic systems

  ORAL

  March 5, 2015, 3:06 PM – March 5, 2015, 3:18 PM

  Authors

  • Sandra Luber

    • University of Zurich

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• Polarons in rutile TiO2 surfaces: a non-adiabatic excited-state dynamics study

  ORAL

  March 5, 2015, 3:18 PM – March 5, 2015, 3:30 PM

  Authors

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Harvard University School of Engineering and Applied Sciences

  • Dmitry Vinichenko

    • Department of Chemistry and Chemical Biology, Harvard University

  • Georgios Tritsaris

    • School of Engineering and Applied Sciences, Harvard University

  • Cynthia Friend

    • Department of Chemistry and Chemical Biology, Harvard University

  • Efthimios Kaxiras

    • School of Engineering and Applied Sciences, Department of Physics, Harvard University

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• TDDFT+DMFT analysis of excitations and relaxation dynamics in alpha-Ce

  ORAL

  March 5, 2015, 3:30 PM – March 5, 2015, 3:42 PM

  Authors

  • Syed Islamuddin Shah

    • Department of Physics, University of Central Florida

  • Volodymyr Turkowski

    • Department of Physics, University of Central Florida

  • Talat S. Rahman

    • Department of Physics, University of Central Florida
    • University of Central Florida

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• Auger Relaxation of Hot Electrons in CdSe Quantum Dots using GFSH

  ORAL

  March 5, 2015, 3:42 PM – March 5, 2015, 3:54 PM

  Authors

  • Dhara Trivedi

    • Department of Physics \& Astronomy, University of Rochester

  • Linjun Wang

    • Department of Chemistry, University of Southern California

  • Oleg Prezhdo

    • Department of Chemistry, University of Southern California

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• New Developments in Ab Initio Multiple Spawning for Efficient Nonadiabatic Molecular Dynamics

  ORAL

  March 5, 2015, 3:54 PM – March 5, 2015, 4:06 PM

  Authors

  • Basile F.E. Curchod

    • Stanford University

  • Aaron Sisto

    • Stanford University

  • David R. Glowacki

    • Stanford University

  • Todd J. Mart\'{I}nez

    • Stanford University

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• Effects of Thermal and Quantum Fluctuations on Dipole-moment distribution of $H_2O$ molecules in ice $I_h$

  ORAL

  March 5, 2015, 4:06 PM – March 5, 2015, 4:18 PM

  Authors

  • Pedro Moreira

    • UFSCar

  • Maurice de Koning

    • Unicamp
    • UNICAMP-Univ de Campinas

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• Screened Hybrid Exact Exchange Schemes to Adsorption Energies on Perovskite Oxides

  ORAL

  March 5, 2015, 4:18 PM – March 5, 2015, 4:30 PM

  Authors

  • Elton J.G. Santos

    • Department of Chemical Engineering, Stanford University, Stanford, California 94305, USA
    • Department of Chemical Engineering, Stanford University

  • Aleksandra Vojvodic

    • SLAC National Accelerator Laboratory, Menlo Park, CA, 94305

  • Jens K. Norskov

    • Department of Chemical Engineering, Stanford University, Stanford, California 94305, USA

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• Kinetic compensation effect in thermal desorption

  ORAL

  March 5, 2015, 4:30 PM – March 5, 2015, 4:42 PM

  Authors

  • Nayeli Zuniga-Hansen

    • Austin Peay State University

  • Leonardo E. Silbert

    • Department of Physics, Southern Illinois University Carbondale, 62901, USA
    • SIU Carbondale
    • Southern Illinois University Carbondale

  • Mercedes Calbi

    • University of Denver

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• First principles molecular dynamics simulations of the static, dynamic and electronic properties of the liquid silver-tin alloy

  ORAL

  March 5, 2015, 4:42 PM – March 5, 2015, 4:54 PM

  Authors

  • Lazaro Calderin

    • The Pennsylvania State University, PA, USA
    • Pennsylvania State University

  • David J. Gonzalez

    • Universidad de Valladolid, Valladolid, Spain
    • Dept. Fisica Teorica, Atomica y Optica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid

  • Luis E. Gonzalez

    • Universidad de Valladolid, Valladolid, Spain
    • Dept. Fisica Teorica, Atomica y Optica, Facultad de Ciencias, Universidad de Valladolid, 47011 Valladolid

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• Orbital-free ab initio molecular dynamics study of the free liquid surface of Sn. From pseudopotential generation to structural and dynamic properties

  ORAL

  March 5, 2015, 4:54 PM – March 5, 2015, 5:06 PM

  Authors

  • Beatriz Gonzalez del Rio

    • Universidad de Valladolid

  • Luis Enrique Gonzalez Tesedo

    • Universidad de Valladolid

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• ABSTRACT WITHDRAWN

  March 5, 2015, 5:06 PM – March 5, 2015, 5:18 PM

  View abstract →

• ABSTRACT WITHDRAWN

  March 5, 2015, 5:18 PM – March 5, 2015, 5:30 PM

  View abstract →