Theoretical Methods and Algorithms

Presentations

• X-ray absorption spectra of ice and water: a first principles study with the GW method

  ORAL

  March 19, 2009, 11:15 AM – March 19, 2009, 11:27 AM

  Authors

  • Xifan Wu

    • Princeton University

  • Wei Chen

    • Princeton University

  • Roberto Car

    • Princeton University

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• Iterative Monte Carlo for Quantum Dynamics

  ORAL

  March 19, 2009, 11:27 AM – March 19, 2009, 11:39 AM

  Authors

  • Vikram Jadhao

    • University of Illinois at Urbana-Champaign

  • Nancy Makri

    • University of Illinois at Urbana-Champaign

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• Resonating Valence Bond wave function with molecular orbitals: first application to dimers

  ORAL

  March 19, 2009, 11:39 AM – March 19, 2009, 11:51 AM

  Authors

  • Sandro Sorella

    • SISSA and DEMOCRITOS, Via Beirut n.2 34014, Trieste, Italy.
    • SISSA-ISAS, Trieste Italy

  • Sam Azadi

    • SISSA, Via Beirut n.2 34014, Trieste, Italy

  • Mariapia Marchi

    • SISSA and DEMOCRITOS, Via Beirut n.2 34014, Trieste, Italy

  • Michele Casula

    • Centre de Physique Th\'eorique, Ecole Polytechnique, CNRS, 91128 Palaiseau, France

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• ABSTRACT WITHDRAWN

  March 19, 2009, 11:51 AM – March 19, 2009, 12:03 PM

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• Representing quantum environments

  ORAL

  March 19, 2009, 12:03 PM – March 19, 2009, 12:15 PM

  Authors

  • Michael Zwolak

    • Los Alamos National Laboratory

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• ABSTRACT WITHDRAWN

  March 19, 2009, 12:15 PM – March 19, 2009, 12:27 PM

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• Application of the Finite-Element Space-Time Algorithm to Bound States

  ORAL

  March 19, 2009, 12:27 PM – March 19, 2009, 12:39 PM

  Authors

  • Charles Weatherford

    • Florida A\&M University

  • Albert Wynn

  • Daniel Gebremedhin

    • Florida A\&M University

  • Xingjun Zhang

    • Florida A\&M University

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• Test of Current Variational Procedures for Electronic Structures and Properties of Molecular and Solid State Systems by application to Atomic Systems-H$^{- }$Ion

  ORAL

  March 19, 2009, 12:39 PM – March 19, 2009, 12:51 PM

  Authors

  • Hari Paudel

    • UCF Orlando

  • Archana Dubey

    • UCF Orlando

  • R.H. Scheicher

    • Uppsala University, Sweden
    • CMT Group, Uppsala
    • Condensed Matter Theory Group, Department of Physics and Materials Science, Uppsala University, Box 530, SE-751 21, Uppsala Sweden

  • S.R. Badu

    • SUNY Albany

  • R.H. Pink

    • SUNY Albany

  • T.P. Das

    • SUNY Albany
    • SUNY Albany, UCF Orlando

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• Computation of Nonlinear Impedance Spectra in Samaria Doped Ceria

  ORAL

  March 19, 2009, 12:51 PM – March 19, 2009, 1:03 PM

  Authors

  • Francesco Ciucci

    • California Institute of Technology

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• An Analytical Approach to Computing Biomolecular Electrostatic Potential

  ORAL

  March 19, 2009, 1:03 PM – March 19, 2009, 1:15 PM

  Authors

  • Andrew Fenley

    • Virginia Tech
    • Department of Physics, Virginia Tech

  • John Gordon

    • Virginia Tech

  • Alexey Onufriev

    • Virginia Tech

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• {\em Ab Initio} Study of Atomic and Molecular Polarizabi-lities

  ORAL

  March 19, 2009, 1:15 PM – March 19, 2009, 1:27 PM

  Authors

  • Igor Vasiliev

    • Department of Physics, New Mexico State University, Las Cruces, New Mexico
    • New Mexico State University

  • James Chelikowsky

    • The University of Texas at Austin
    • University of Texas at Austin
    • University of Texas, Austin
    • University of Texas, Austin, TX
    • UT Austin
    • University of Texas

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• Theoretical predictions of the impact of nuclear dynamics and environment on core-level spectra of organic molecules

  ORAL

  March 19, 2009, 1:27 PM – March 19, 2009, 1:39 PM

  Authors

  • David Prendergast

    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
    • Lawrence Berkeley National Lab

  • Craig Schwartz

    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

  • Janel Uejio

    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

  • Richard Saykally

    • Chemical Sciences Division, Lawrence Berkeley National Laboratory

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• Efficient free energy calculations of quantum systems through computer simulations

  ORAL

  March 19, 2009, 1:39 PM – March 19, 2009, 1:51 PM

  Authors

  • Alex Antonelli

    • Universidade Estadual de Campinas

  • Rafael Ramirez

    • Instituto de Ciencia de Materiales de Madrid

  • Carlos Herrero

    • Instituto de Ciencia de Materiales de Madrid

  • Eduardo Hernandez

    • Institut de Ciencia de Materials de Barcelona

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• Applications of a novel QM/MM method incorporating a polarizable force field.

  ORAL

  March 19, 2009, 1:51 PM – March 19, 2009, 2:03 PM

  Authors

  • Christopher Williams

    • Ohio State University

  • John Herbert

    • Ohio State University
    • Chemistry Dept.
    • The Ohio State University

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