Electronic Structure Methods III

Presentations

• A Novel Gaussian-Sinc mixed Basis Set for Electronic Structure calculations

  ORAL

  March 4, 2015, 11:15 AM – March 4, 2015, 11:27 AM

  Authors

  • Jonathan Jerke

    • Texas Southern University

  • Young Lee

    • Texas Southern University

  • C.J. Tymczak

    • Texas Southern University

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• Modeling the kinetic energy density of molecules -- towards an orbital-free meta-GGA

  ORAL

  March 4, 2015, 11:27 AM – March 4, 2015, 11:39 AM

  Authors

  • Antonio Cancio

    • Ball State University

  • Dane Stewart

    • Ball State University

  • Jeremy Redd

    • Ball State University

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• Convergence of the phonon energy in two-dimensional atomic crystal of lead

  ORAL

  March 4, 2015, 11:39 AM – March 4, 2015, 11:51 AM

  Authors

  • Jia-An Yan

    • Department of Physics, Astronomy and Geosciences

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• Implicit solvent models in VASP

  ORAL

  March 4, 2015, 11:51 AM – March 4, 2015, 12:03 PM

  Authors

  • Kiran Mathew

    • Cornell university

  • Richard G. Hennig

    • University of Florida
    • University of Florida, Cornell University

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• Compact wavefunctions from compressed imaginary time evolution

  ORAL

  March 4, 2015, 12:03 PM – March 4, 2015, 12:15 PM

  Authors

  • Jarrod McClean

    • Harvard University

  • Alan Aspuru-Guzik

    • Harvard Univ
    • Department of Chemistry and Chemical Biology, Harvard University.
    • Harvard University
    • Department of Chemistry and Chemical Biology, Harvard University

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• First-Principles Studies of the Excited States of Chromophore Monomers and Dimers

  ORAL

  March 4, 2015, 12:15 PM – March 4, 2015, 12:27 PM

  Authors

  • Samia Hamed

    • University of California at Berkeley

  • Sahar Sharifzadeh

    • Boston University
    • Dept. of Electrical and Computer Engineering, Boston University

  • Jeffrey Neaton

    • Univ of California - Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley \& Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley
    • University of California at Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Dept. of Physics, UC Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California-Berkeley
    • University of California, Berkeley and Lawrence Berkeley National Lab
    • Molecular Foundry, Lawrence Berkeley National Laboratory, and Department of Physics, UC-Berkeley
    • Lawrence Berkeley National Laboratory

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• ``Phantom'' Modes in \textit{Ab Initio} Tunneling Calculations: Implications for Theoretical Materials Optimization, Tunneling, and Transport

  ORAL

  March 4, 2015, 12:27 PM – March 4, 2015, 12:39 PM

  Authors

  • Sergey V. Barabash

    • Intermolecular Inc.

  • Dipankar Pramanik

    • Intermolecular Inc.

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• Three- to two-dimensional crossover in time-dependent density-functional theory

  ORAL

  March 4, 2015, 12:39 PM – March 4, 2015, 12:51 PM

  Authors

  • Shahrzad Karimi

    • University of Missouri

  • Carsten Ullrich

    • University of Missouri

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• ABSTRACT WITHDRAWN

  March 4, 2015, 12:51 PM – March 4, 2015, 1:03 PM

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• Ultrafast coupled plasmon-phonon mode dynamics in GaAs, a combined experimental and theoretical approach

  ORAL

  March 4, 2015, 1:03 PM – March 4, 2015, 1:15 PM

  Authors

  • Evan Thatcher

    • Univ of Florida - Gainesville

  • Christopher Stanton

    • Univ of Florida - Gainesville

  • Kunie Ishioka

    • National Institute for Materials Science, Tsukuba, Japan

  • Amlan Basak

    • Univ of Pittsburgh

  • Hrvoje Petek

    • Univ of Pittsburgh

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• Surface Dangling Bonds Are a Cause of Type-II Blinking in Si Nanoparticles

  ORAL

  March 4, 2015, 1:15 PM – March 4, 2015, 1:27 PM

  Authors

  • Nicholas Brawand

    • Univ of Chicago

  • Marton Voros

    • Univ of Chicago

  • Giulia Galli

    • The University of Chicago
    • Institute for Molecular Engineering, the University of Chicago
    • University of Chicago, Institute for Molecular Engineering
    • Institute for Molecular Engineering, University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering, The University of Chicago; Materials Science Division, Argonne National Laboratory
    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago, USA
    • The Institute for Molecular Engineering, The University of Chicago

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• Auxiliary density functionals: a new class of methods for efficient, stable density functional theory calculations

  ORAL

  March 4, 2015, 1:27 PM – March 4, 2015, 1:39 PM

  Authors

  • Phil Hasnip

    • University of York

  • Matt Probert

    • University of York

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• Speeding up DFT: A new approach to k-point integration

  ORAL

  March 4, 2015, 1:39 PM – March 4, 2015, 1:51 PM

  Authors

  • Jeremy J. Jorgensen

    • Brigham Young University

  • Derek C. Thomas

    • University of Texas at Austin

  • Matthew M. Burbidge

    • Brigham Young University

  • Ian H. Sloan

    • The University of New South Wales

  • Conrad W. Rosenbrock

    • Brigham Young University

  • Rodney W. Forcade

    • Brigham Young University

  • Bret C. Hess

    • Brigham Young University

  • Gus L.W. Hart

    • Brigham Young University

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• Universal continuum solvation models for plane-wave density functional theory

  ORAL

  March 4, 2015, 1:51 PM – March 4, 2015, 2:03 PM

  Authors

  • Deniz Gunceler

    • Cornell Univ

  • Tomas Arias

    • Department of Physics, Cornell University, Ithaca, NY 14853
    • Cornell Univ
    • Cornell University

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• Ab-initio atomic level stress and role of d-orbitals in CuZr, CuZn and CuY

  ORAL

  March 4, 2015, 2:03 PM – March 4, 2015, 2:15 PM

  Authors

  • Madhusudan Ojha

    • Univ of Tennessee, Knoxville

  • Don Nicholson

    • Department of Physics, University of North Carolina Asheville
    • University of North Carolina Asheville
    • University of North Carolina at Asheville

  • Egami Takeshi

    • Univ of Tennessee - Knoxville
    • University of Tennessee
    • Univ of Tennessee, Knoxville

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