Electronic Structure: Theory and Numerical Methods
ORAL · A39 ·
Presentations
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Ab initio calculation of atomic level stress in intermetallic compounds and glasses
ORAL
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Authors
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Madhusudan Ojha
- University of Tennessee
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Don Nicholson
- Oak Ridge National Laboratory
- Oak Ridge National Lab
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Takeshi Egami
- Dept. of Mat. Science and Engineering, Dept. of Physics and Astronomy, U. Tennessee, Knoxville; ORNL - Joint Institute for Neutron Sciences
- University of Tennessee
- University of Tennesse and Oak Ridge National Laboratory
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Towards ab initio simulation of solid state materials at 10 nm scale
ORAL
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Authors
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Yang Wang
- Pittsburg Supercomputing Center
- Pittsburgh Supercomputing Center, Carnegie Mellon University
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G. Malcolm Stocks
- Oak Ridge National Laboratory
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Don Nicholson
- Oak Ridge National Laboratory
- Oak Ridge National Lab
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Khorgolkhuu Odbadrakh
- Oak Ridge National Laboratory
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Aurelian Rusanu
- Oak Ridge National Laboratory
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Distributed Network-Based Verification and Validation of Electronic Structure Computations using ESTEST
ORAL
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Authors
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Gary Yuan
- Graduate Group in Applied Science, University of California Davis, Davis CA 95616
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Francois Gygi
- Department of Computer Science, University of California Davis, Davis CA 95616
- Department of Applied Science and Department of Computer Science, University of California, Davis
- Department of Computer Science, University of California, Davis
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Calculation of quasi particle energies using a spectral decomposition of the static dielectric matrix: application to molecules and nanoparticles
ORAL
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Authors
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T. Anh Pham
- University of California, Davis and Lawrence Livermore National Laboratory, Livermore, California, 94550
- University of California, Davis
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Huy-Viet Nguyen
- University of California, Davis and Center for Computational Physics, Institute of Physics, Vietnam
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Dario Rocca
- Department of Chemistry, University of California, Davis
- UC Davis
- University of California, Davis
- Department Of Chemistry, University of California, Davis
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Giulia Galli
- University of California, Davis
- Department of Chemistry and Department of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis; Department of Physics, University of California, Davis
- Dep. of Chemistry, UC Davis
- Department of Chemistry, University of California, Davis and Department of Physics, University of California, Davis
- UC Davis
- Department Of Chemistry, Department Of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis 95616
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First-principles calculations of quasiparticle energies of open-shell condensed matter systems
ORAL
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Authors
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Johannes Lischner
- UC Berkeley and Lab Berkeley National Lab
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Jack Deslippe
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
- UC Berkeley
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Manish Jain
- Department of Physics, University of California, Berkeley and Lawrence Berkeley National Laboratory
- University of California, Berkeley and Lawrence Berkeley National Laboratory
- UC Berkeley and Lab Berkeley National Lab
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Steven G. Louie
- U. C. Berkeley and Lawrence Berkeley National Laboratory
- University of California at Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- University of California, Berkeley and Lawrence Berkeley National Laboratory
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
- UC Berkeley and Lab Berkeley National Lab
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On the accuracy of the G$^0$W$^0$ method: From Si to ZnO
ORAL
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Authors
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Peihong Zhang
- University at Buffalo, The State University of New York
- Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260
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Zhijun Yi
- Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260
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Bi-Ching Shih
- University at Buffalo, The State University of New York
- Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260
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Jack Deslippe
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
- UC Berkeley
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Steven G. Louie
- U. C. Berkeley and Lawrence Berkeley National Laboratory
- University of California at Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- University of California, Berkeley and Lawrence Berkeley National Laboratory
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley and Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
- UC Berkeley and Lab Berkeley National Lab
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A Comparison of Different Treatments of Spin-Orbit Coupling within the GW Approach
ORAL
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Authors
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Brad Barker
- Univesity of California-Berkeley, Lawrence Berkeley National Laboratory
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Jack Deslippe
- Lawrence Berkeley National Laboratory
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Oleg V. Yazyev
- Ecole Polytechnique Federale de Lausanne (EPFL), Switzerland
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Steven G. Louie
- Univesity of California-Berkeley, Lawrence Berkeley National Laboratory
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Dielectric screening : Effects of Core Polarization on Phonons and Quasiparticle Bands
ORAL
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Authors
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Amandeep Kaur
- University of California, Davis
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Erik Ylvisaker
- University of California, Davis
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Deyu Lu
- Center for Functional Nanomaterials, Brookhaven National Laboratory
- Brookhaven National Laboratory
- Brookhaven National Lab, Upton, NY
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Giulia Galli
- University of California, Davis
- Department of Chemistry and Department of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis; Department of Physics, University of California, Davis
- Dep. of Chemistry, UC Davis
- Department of Chemistry, University of California, Davis and Department of Physics, University of California, Davis
- UC Davis
- Department Of Chemistry, Department Of Physics, University of California, Davis
- Department of Chemistry, University of California, Davis 95616
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Warren Pickett
- University of California, Davis
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Novel approach to electron partitioning and definitive oxidation state assignment in solids
ORAL
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Authors
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Lai Jiang
- University of Pennsylvania
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Sergey Levchenko
- University of Pennsylvania
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Andrew Rappe
- University of Pennsylvania
- The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania
- Department of Chemistry, University of Pennsylvania
- Makineni Laboratories, Department of Chemistry, University of Pennsylvania
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On the Formation of XLi$_{3}$N$_{2}$ Compounds (X = Sc-Zn)
ORAL
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Authors
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Jan Herbst
- GM R\&D Center
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Louis Hector, Jr.
- GM R\&D Center
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Surface Studies with Combined Free Energy Functionals of Electronic and Liquid Densities
ORAL
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Authors
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Kendra Letchworth Weaver
- Physics Department, Cornell University
- Department of Physics, Cornell University
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Ravishankar Sundararaman
- Physics Department, Cornell University
- Department of Physics, Cornell University
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Tom\'as Arias
- Cornell University, Department of Physics
- Department of Physics, Cornell University
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Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds
ORAL
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Authors
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Burak Himmetoglu
- University of Minnesota
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Matteo Cococcioni
- Department of Chemical Engineering and Materials Science, University of Minnesota
- University of Minnesota
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Redshift of excitons in carbon nanotubes caused by the environment polarizability: A BSE study
ORAL
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Authors
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Michael Rohlfing
- University of Osnabrueck, Germany
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Vibrational properties of correlated systems from ab-initio calculations
ORAL
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Authors
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Matteo Cococcioni
- Department of Chemical Engineering and Materials Science, University of Minnesota
- University of Minnesota
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Burak Himmetoglu
- Department of Chemical Engineering and Materials Science, University of Minnesota
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Andrea Floris
- Department of Physics, King's College London
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Effect of strong correlations on the electronic and transport properties of porphyrin wires
ORAL
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Authors
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Victor Manuel Garcia Suarez
- Departamento de Fisica, Universidad de Oviedo AND CINN (CSIC) AND Physics Department, Lancaster University
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Ruben Ferradas
- Departamento de Fisica, Universidad de Oviedo AND CINN (CSIC)
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Jaime Ferrer
- Departamento de Fisica, Universidad de Oviedo AND CINN (CSIC) AND Physics Department, Lancaster University
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