Theoretical Methods and Algorithms
ORAL · W37 ·
Presentations
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X-ray absorption spectra of ice and water: a first principles study with the GW method
ORAL
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Authors
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Xifan Wu
- Princeton University
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Wei Chen
- Princeton University
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Roberto Car
- Princeton University
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Iterative Monte Carlo for Quantum Dynamics
ORAL
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Authors
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Vikram Jadhao
- University of Illinois at Urbana-Champaign
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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
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Authors
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Sandro Sorella
- SISSA and DEMOCRITOS, Via Beirut n.2 34014, Trieste, Italy.
- SISSA-ISAS, Trieste Italy
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Sam Azadi
- SISSA, Via Beirut n.2 34014, Trieste, Italy
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Mariapia Marchi
- SISSA and DEMOCRITOS, Via Beirut n.2 34014, Trieste, Italy
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Michele Casula
- Centre de Physique Th\'eorique, Ecole Polytechnique, CNRS, 91128 Palaiseau, France
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ABSTRACT WITHDRAWN
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Representing quantum environments
ORAL
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Authors
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Michael Zwolak
- Los Alamos National Laboratory
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ABSTRACT WITHDRAWN
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Application of the Finite-Element Space-Time Algorithm to Bound States
ORAL
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Authors
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Charles Weatherford
- Florida A\&M University
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Albert Wynn
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Daniel Gebremedhin
- Florida A\&M University
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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
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Authors
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Hari Paudel
- UCF Orlando
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Archana Dubey
- UCF Orlando
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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
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S.R. Badu
- SUNY Albany
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R.H. Pink
- SUNY Albany
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T.P. Das
- SUNY Albany
- SUNY Albany, UCF Orlando
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Computation of Nonlinear Impedance Spectra in Samaria Doped Ceria
ORAL
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Authors
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Francesco Ciucci
- California Institute of Technology
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An Analytical Approach to Computing Biomolecular Electrostatic Potential
ORAL
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Authors
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Andrew Fenley
- Virginia Tech
- Department of Physics, Virginia Tech
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John Gordon
- Virginia Tech
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Alexey Onufriev
- Virginia Tech
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{\em Ab Initio} Study of Atomic and Molecular Polarizabi-lities
ORAL
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Authors
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Igor Vasiliev
- Department of Physics, New Mexico State University, Las Cruces, New Mexico
- New Mexico State University
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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
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Authors
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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
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Craig Schwartz
- Chemical Sciences Division, Lawrence Berkeley National Laboratory
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Janel Uejio
- Chemical Sciences Division, Lawrence Berkeley National Laboratory
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Richard Saykally
- Chemical Sciences Division, Lawrence Berkeley National Laboratory
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Efficient free energy calculations of quantum systems through computer simulations
ORAL
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Authors
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Alex Antonelli
- Universidade Estadual de Campinas
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Rafael Ramirez
- Instituto de Ciencia de Materiales de Madrid
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Carlos Herrero
- Instituto de Ciencia de Materiales de Madrid
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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
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Authors
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Christopher Williams
- Ohio State University
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John Herbert
- Ohio State University
- Chemistry Dept.
- The Ohio State University
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