Advances in Density Functional Theory III

Presentations

• Orbitals and orbital energies in DFT and TDDFT

  COFFEE_KLATCH · Invited

  March 15, 2016, 8:00 AM – March 15, 2016, 8:36 AM

  Authors

  • Evert Jan Baerends

    • Vrije Universiteit Amstrdam

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• Revealing Open Quantum Systems with Subsystem DFT

  ORAL

  March 15, 2016, 8:36 AM – March 15, 2016, 8:48 AM

  Authors

  • Alisa Krishtal

    • Rutgers University - Newark

  • Michele Pavanello

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

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• An Open Source Embedding Code for the Condensed Phase

  ORAL

  March 15, 2016, 8:48 AM – March 15, 2016, 9:00 AM

  Authors

  • Alessandro Genova

    • Rutgers University - Newark

  • Davide Ceresoli

    • CNR, ISTM

  • Alisa Krishtal

    • Rutgers University - Newark

  • Oliviero Andreussi

    • EPFL

  • Robert DiStasio

    • Cornell University

  • Michele Pavanello

    • Rutgers University - Newark

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• Scaling properties of the kinetic energy density of atoms -- towards an orbital-free meta-GGA.

  ORAL

  March 15, 2016, 9:00 AM – March 15, 2016, 9:12 AM

  Authors

  • Antonio Cancio

    • Ball State University

  • Jeremy Redd

    • Ball State University

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• On the transferability of a parametrized kinetic functional for orbital-free density functional theory calculations

  ORAL

  March 15, 2016, 9:12 AM – March 15, 2016, 9:24 AM

  Authors

  • Alexander Karpenko

    • Aalto Univ

  • Leonardo Espinosa Leal

    • Aalto Univ

  • Miguel Caro

    • Aalto Univ

  • Jouko Lehtomaki

    • Aalto Univ

  • Olga Lopez-Acevedo

    • Aalto Univ

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• Exact Expressions for Exchange-Correlation Potentials

  COFFEE_KLATCH · Invited

  March 15, 2016, 9:24 AM – March 15, 2016, 10:00 AM

  Authors

  • Viktor Staroverov

    • Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7

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• Stringent test for non-additive, non-interacting, kinetic energy functionals

  ORAL

  March 15, 2016, 10:00 AM – March 15, 2016, 10:12 AM

  Authors

  • Kaili Jiang

    • Department of Physics and Astronomy, Purdue University

  • Jonathan Nafziger

    • Department of Physics and Astronomy, Purdue University

  • Adam Wasserman

    • Purdue University
    • Department of Chemistry, Purdue University

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• Partition Theory for Periodic and Semi-Infinite Systems

  ORAL

  March 15, 2016, 10:12 AM – March 15, 2016, 10:24 AM

  Authors

  • Kelsie Niffenegger

    • Purdue University

  • Adam Wasserman

    • Purdue University

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• Petascale orbital-free density functional theory enabled by small-box techniques

  ORAL

  March 15, 2016, 10:24 AM – March 15, 2016, 10:36 AM

  Authors

  • Mohan Chen

    • MAE, Princeton University, Princeton, NJ, 08544, USA

  • Xiang-Wei Jiang

    • Institute of Semiconductors, Chinese Academy of Sciences, Beijing, China

  • Houlong Zhuang

    • MAE, Princeton University, NJ, 08544, USA

  • Lin-Wang Wang

    • Materials Science Division, LBNL, CA, 94720, USA

  • Emily Carter

    • MAE, Program in Applied and Computational Mathematics, and the Andlinger Center for Energy and the Environment, Princeton University, NJ, 08544, USA

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• Degenerate Open Shell Density Perturbation Theory

  ORAL

  March 15, 2016, 10:36 AM – March 15, 2016, 10:48 AM

  Authors

  • Mark Palenik

    • Naval Research Lab

  • Brett Dunlap

    • Naval Research Lab

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