Van der Waals Bonding in Advanced Materials: Methods

Presentations

• Quasi-local approximation of non-local exchange-correlation kernels in the adiabatic-connection fluctuation-dissipation theorem

  ORAL

  March 18, 2016, 11:15 AM – March 18, 2016, 11:27 AM

  Authors

  • Deyu Lu

    • Brookhaven National Laboratory
    • Brookhaven National Lab

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• The Connection between Diagrams and Electrodynamics in the Long-Range Dispersion Energy

  ORAL

  March 18, 2016, 11:27 AM – March 18, 2016, 11:39 AM

  Authors

  • Rahul Maitra

    • Cornell University

  • Robert DiStasio

    • Cornell University

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• A fully consistent spin formalism for the nonempirical van der Waals density functional vdW-DF

  ORAL

  March 18, 2016, 11:39 AM – March 18, 2016, 11:51 AM

  Authors

  • Timo Thonhauser

    • Wake Forest University
    • Wake Forest Univ

  • S. Zuluaga

    • Wake Forest University

  • C. Arter

    • Wake Forest University

  • K. Berland

    • University of Oslo

  • E. Schr\"oder

    • Chalmers University of Technology

  • P. Hyldgaard

    • Chalmers University of Technology

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• Dispersion Interactions in High-Density Molecular Crystals

  ORAL

  March 18, 2016, 11:51 AM – March 18, 2016, 12:03 PM

  Authors

  • Peter Csernica

    • Cornell University

  • Rahul Maitra

    • Cornell University

  • Robert DiStasio

    • Cornell University

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• On the pseudopotential approximation in the van der Waals density functional calculations

  ORAL

  March 18, 2016, 12:03 PM – March 18, 2016, 12:15 PM

  Authors

  • Ikutaro Hamada

    • National Institute for Materials Science

  • Martin Callsen

    • National Institute for Materials Science

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• Van der Waals Interactions Between Subsystems with Overlapping Electron Density

  ORAL

  March 18, 2016, 12:15 PM – March 18, 2016, 12:27 PM

  Authors

  • Michele Pavanello

    • Rutgers University
    • Rutgers University-Newark
    • Rutgers University - Newark

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• The Dipole Polarizability of a Water Molecule \textit{in} Liquid Water

  ORAL

  March 18, 2016, 12:27 PM – March 18, 2016, 12:39 PM

  Authors

  • Robert DiStasio

    • Cornell University

  • Rahul Maitra

    • Cornell University

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• Study of correlations from Ab-Initio Simulations of Liquid Water

  ORAL

  March 18, 2016, 12:39 PM – March 18, 2016, 12:51 PM

  Authors

  • Adrian Soto

    • Stony Brook University

  • Marivi Fernandez-Serra

    • Stony Brook University
    • State Univ of NY- Stony Brook
    • SUNY-Stony Brook
    • Stony Brook University, USA

  • Deyu Lu

    • Brookhaven National Laboratory
    • Brookhaven National Lab

  • Shinjae Yoo

    • Brookhaven National Laboratory

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• The Role of Anharmonicity and Nuclear Quantum Effects in the Pyridine Molecular Crystal: An \textit{ab initio} Molecular Dynamics Study

  ORAL

  March 18, 2016, 12:51 PM – March 18, 2016, 1:03 PM

  Authors

  • Hsin-Yu Ko

    • Princeton University

  • Robert DiStasio

    • Cornell University

  • Biswajit Santra

    • Princeton University

  • Roberto Car

    • Princeton University
    • Dept. of Chemistry, Princeton University

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• Phonon dispersion in acene molecular crystals using van der Waals density functionals

  ORAL

  March 18, 2016, 1:03 PM – March 18, 2016, 1:15 PM

  Authors

  • Florian Brown-Altvater

    • University of California, Berkeley

  • Tonatiuh Rangel

    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley
    • Lawrence Berkeley Natl Lab; UC Berkeley

  • Jeffrey Neaton

    • University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Lawrence Berkeley Natl Lab/UC Berkeley
    • Physics Department, UC Berkeley, The Molecular Foundry, LBNL \& Kavli Energy NanoSciences Institute at Berkeley, Berkeley, CA
    • Molecular Foundry, Lawrence Berkeley National Lab; Department of Physics, University of California Berkeley; Kavli Energy NanoSciences Insitute
    • Molecular Foundry, LBNL; Dept. of Physics, UC Berkeley; Kavli ENSI
    • UC Berkeley; Molecular Foundry, LBNL; Kavli Energy Nanosciences Institute at Berkeley
    • Dept. of Physics, UC Berkeley \& Lawrence Berkeley National Lab (USA)
    • Molecular Foundry, LBNL, Dept. of Physics, UC-Berkeley and Kavli ESNI at Berkeley
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Physics Department, UC Berkeley; Molecular Foundry, Lawrence Berkeley National Lab; Kavli Energy NanoSciences Institute at Berkeley

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• Ligand control of magnetic ordering temperature in copper-pyrazine square lattice antiferromagnets

  ORAL

  March 18, 2016, 1:15 PM – March 18, 2016, 1:27 PM

  Authors

  • John Singleton

    • National High Magnetic Field Laboratory, Los Alamos
    • Los Alamos National Laboratory
    • NHMFL/LANL
    • National High Magnetic Field Laboratory, Los Alamos National Lab (LANL)
    • National High Magnetic Field Lab, Los Alamos National Laboratory, Los Alamos, NM 87544, USA

  • P Goddard

    • Warwick University, UK

  • I Franke

    • University of Oxford

  • J Moeller

    • University of Oxford

  • S Blundell

    • University of Oxford

  • A Steele

    • University of Oxford

  • C Topping

    • University of Oxford

  • T Lancaster

    • Durham University, UK

  • C Baines

    • Paul Scherrer Institute, Switzerland

  • J Bendix

    • University of Copenhagen

  • R McDonald

    • National High Magnetic Field Laboratory, Los Alamos

  • J Brambleby

    • Warwick University, UK

  • M Lees

    • Warwick University, UK

  • S Lapidus

    • SUNY, Stony Brook

  • P Stephens

    • SUNY, Stony Brook

  • B Tramley

    • University of Idaho

  • K Funk

    • Eastern Washington University

  • M Conner

    • Eastern Washington University

  • J Corbey

    • Eastern Washington University

  • H Tran

    • Eastern Washington University

  • J Schlueter

    • Argonne National Laboratory

  • J Manson

    • Eastern Washington University

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• UNUSUALLY LARGE YOUNG'S MUDULI OF AMINO ACID MOLECULAR CRYSTALS*

  ORAL

  March 18, 2016, 1:27 PM – March 18, 2016, 1:39 PM

  Authors

  • Ido Azuri

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, Israel
    • Weizmann Institute of Science

  • Elena Meirzadeh

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, Israel

  • David Ehre

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, Israel

  • Sidney R. Cohen

    • Chemical Research Support, Weizmann Institute of Science, Rehovoth, Israel

  • Andrew M. Rappe

    • The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA, USA

  • Meir Lahav

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, Israel

  • Igor Lubomirsky

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, Israel

  • Leeor Kronik

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth, Israel

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