Recent Advances in Density Functional Theory IV

Presentations

• Towards accurate density-functional treatment of non-covalent interactions in complex systems

  COFFEE_KLATCH · Invited

  March 4, 2014, 2:30 PM – March 4, 2014, 3:06 PM

  Authors

  • Erin Johnson

    • University of California, Merced

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• Optimization of van der Waals Density Functionals using Data Projection onto Parameter Space (DPPS)

  ORAL

  March 4, 2014, 3:06 PM – March 4, 2014, 3:18 PM

  Authors

  • Michelle Fritz

    • Universidad Autonoma de Madrid

  • Marivi Fernandez-Serra

    • Stony Brook University
    • State Univ of NY- Stony Brook

  • Mike Gillan

    • University College London

  • Jose M. Soler

    • Universidad Autonoma de Madrid

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• Electronic Properties of Surfaces and Interfaces with Self-Consistent van der Waals Density Functional

  ORAL

  March 4, 2014, 3:18 PM – March 4, 2014, 3:30 PM

  Authors

  • Nicola Ferri

    • Fritz-Haber Institute der MPG, Berlin, Germany

  • Robert A. DiStasio Jr.

    • Princeton University, USA

  • Roberto Car

    • Princeton University, USA

  • Alexandre Tkatchenko

    • Fritz-Haber Institute der MPG, Berlin, Germany

  • Matthias Scheffler

    • Fritz-Haber Institute der MPG, Berlin, Germany

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• Van der Waals Interactions: Beyond Energies

  ORAL

  March 4, 2014, 3:30 PM – March 4, 2014, 3:42 PM

  Authors

  • Alexandre Tkatchenko

    • Fritz-Haber-Institut der MPG
    • Fritz-Haber Institute

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• Recent Developments in Fragment-based Density Functional Theory

  COFFEE_KLATCH · Invited

  March 4, 2014, 3:42 PM – March 4, 2014, 4:18 PM

  Authors

  • Adam Wasserman

    • Purdue University

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• Ab-initio Charge and Spin Dynamics in Solids using TDDFT

  ORAL

  March 4, 2014, 4:18 PM – March 4, 2014, 4:30 PM

  Authors

  • Peter Elliott

    • Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Germany)
    • Max-Planck Institute for Microstructure Physics
    • Max Planck Institute for Microstructure Physics

  • K Krieger

    • Max Planck Institute for Microstructure Physics

  • S Sharma

    • Max Planck Institute for Microstructure Physics

  • J.K Dewhurst

    • Max Planck Institute for Microstructure Physics

  • E.K.U Gross

    • Max Planck Institute for Microstructure Physics

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• Ensemble treatment of fragments within a molecule leads to improved description of dissociation

  ORAL

  March 4, 2014, 4:30 PM – March 4, 2014, 4:42 PM

  Authors

  • Jonathan Nafziger

    • Purdue University

  • Adam Wasserman

    • Purdue University

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• Practical methods in time-dependent density functional theory (TDDFT) at elevated temperatures

  ORAL

  March 4, 2014, 4:42 PM – March 4, 2014, 4:54 PM

  Authors

  • Rudolph Magyar

    • Sandia National Laboratories

  • Luke Shulenburger

    • Sandia National Laboratories
    • Sandia National Laboratories, MS 1189, P.O. BOX 5800 Albuquerque, NM 87185-1189, USA

  • Andrew Baczewski

    • Sandia National Laboratories

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• Recovering the Integer Discontinuity of Density Functional Approximations

  ORAL

  March 4, 2014, 4:54 PM – March 4, 2014, 5:06 PM

  Authors

  • Martin Mosquera

    • Department of Chemistry, Purdue University

  • Adam Wasserman

    • Purdue University

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• Modeling long-range time-resolved charge-transfer within TDDFT: Insights from a 2-site lattice model

  ORAL

  March 4, 2014, 5:06 PM – March 4, 2014, 5:18 PM

  Authors

  • Johanna Fuks

    • Hunter College and CUNY Graduate Center
    • CUNY-Graduate Ctr and Hunter College

  • Neepa Maitra

    • Hunter College and CUNY Graduate Center
    • Hunter College
    • Hunter College and the City University of New York
    • CUNY-Graduate Ctr and Hunter College

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• Time-Resolved Dynamics in Exact TDDFT: Studies of Two-Electron Systems

  ORAL

  March 4, 2014, 5:18 PM – March 4, 2014, 5:30 PM

  Authors

  • Ernesto Sandoval

    • Hunter College and CUNY Graduate Center
    • CUNY-Hunter College

  • Johanna Fuks

    • Hunter College and CUNY Graduate Center
    • CUNY-Graduate Ctr and Hunter College

  • Kai Luo

    • Hunter College and CUNY Graduate Center
    • CUNY-Graduate Ctr

  • Neepa Maitra

    • Hunter College and CUNY Graduate Center
    • Hunter College
    • Hunter College and the City University of New York
    • CUNY-Graduate Ctr and Hunter College

  • Peter Elliott

    • Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle (Germany)
    • Max-Planck Institute for Microstructure Physics
    • Max Planck Institute for Microstructure Physics

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