Developments of DFT from Quantum to Statistical Mechanics (V)

Presentations

• Finite temperature, classical DFT, and functionals from embedding

  Invited

  March 8, 2018, 8:00 AM – March 8, 2018, 8:36 AM

  Presenters

  • Garnet Chan

    • Caltech
    • CCE, California Institute of Technology
    • Division of Chemistry and Chemical Engineering, California Institute of Technology
    • Division of Chemistry and Chemical Engineering, Caltech

  Authors

  • Garnet Chan

    • Caltech
    • CCE, California Institute of Technology
    • Division of Chemistry and Chemical Engineering, California Institute of Technology
    • Division of Chemistry and Chemical Engineering, Caltech

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• Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional

  ORAL

  March 8, 2018, 8:36 AM – March 8, 2018, 8:48 AM

  Presenters

  • Georgia Prokopiou

    • Department of Materials and Interfaces, Weizmann Institute of Science

  Authors

  • Georgia Prokopiou

    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Iulia Brumboiu

    • Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology

  • Leeor Kronik

    • Weizmann Institute of Science
    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Dept. of Materials and Interfaces, Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science

  • Barbara Brena

    • Department of Physics and Astronomy, Uppsala University

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• Asymptotic Analysis of Atomic Pauli Potentials

  ORAL

  March 8, 2018, 8:48 AM – March 8, 2018, 9:00 AM

  Presenters

  • Jeremy Redd

    • Physics and Astronomy, Utah Valley University

  Authors

  • Jeremy Redd

    • Physics and Astronomy, Utah Valley University

  • Antonio Cancio

    • Physics and Astronomy, Ball State University
    • Ball State University

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• Nonlocal Kinetic Energy Functionals By Functional Integration

  ORAL

  March 8, 2018, 9:00 AM – March 8, 2018, 9:12 AM

  Presenters

  • Michele Pavanello

    • Rutgers Univ - Newark
    • Department of Chemistry, Rutgers Univ - Newark

  Authors

  • Michele Pavanello

    • Rutgers Univ - Newark
    • Department of Chemistry, Rutgers Univ - Newark

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• Nuclear quantum effect on hydrogen bond network fluctuation in liquid water inferred by X-ray absorption spectra

  ORAL

  March 8, 2018, 9:12 AM – March 8, 2018, 9:24 AM

  Presenters

  • Zhaoru Sun

    • Department of Physics, Temple Univ
    • Physics, Temple University

  Authors

  • Zhaoru Sun

    • Department of Physics, Temple Univ
    • Physics, Temple University

  • Lixin Zheng

    • Department of Physics, Temple Univ

  • Mohan Chen

    • Department of Physics, Temple Univ
    • Department of Physics, Temple University

  • Francesco Paesani

    • Department of Chemistry and Biochemistry, University of California, San Diego

  • Xifan Wu

    • Department of Physics, Temple Univ
    • Physics, Temple Univ
    • Department of Physics, Temple University
    • Temple Univ
    • Physics, Temple University

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• Constructing fragment-density functionals

  ORAL

  March 8, 2018, 9:24 AM – March 8, 2018, 9:36 AM

  Presenters

  • Kaili Jiang

    • Department of Physics and Astronomy, Purdue University

  Authors

  • Kaili Jiang

    • Department of Physics and Astronomy, Purdue University

  • Jonathan Nafziger

    • Department of Chemistry, Purdue University

  • Adam Wasserman

    • Department of Chemistry, Purdue University

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• DFT beyond the ground-state: memory-dependent functionals and coupling to ions

  Invited

  March 8, 2018, 9:36 AM – March 8, 2018, 10:12 AM

  Presenters

  • Neepa Maitra

    • physics, Hunter College
    • Hunter Coll
    • Physics and Astronomy, Hunter College, CUNY
    • Hunter College CUNY and the Graduate Center CUNY
    • Department of Physics and Astronomy, Hunter College and the City University of New York
    • Department of Physics and Astronomy , Hunter College of the City University of New York

  Authors

  • Neepa Maitra

    • physics, Hunter College
    • Hunter Coll
    • Physics and Astronomy, Hunter College, CUNY
    • Hunter College CUNY and the Graduate Center CUNY
    • Department of Physics and Astronomy, Hunter College and the City University of New York
    • Department of Physics and Astronomy , Hunter College of the City University of New York

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• Exact and Approximate Ensemble Density Functionals for a Simple model

  ORAL

  March 8, 2018, 10:12 AM – March 8, 2018, 10:24 AM

  Presenters

  • Francisca Sagredo

    • Chemistry, Univ of California - Irvine

  Authors

  • Francisca Sagredo

    • Chemistry, Univ of California - Irvine

  • Kieron Burke

    • Physics and Chemistry, Univ of California - Irvine
    • Chemistry, Univ of California - Irvine
    • University of California Irvine
    • Chemistry, University of California
    • Chemistry, University of California, Irvine
    • University of California, Irvine
    • Univ of California - Irvine
    • Department of Chemistry, University of California-Irvine

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• ABSTRACT WITHDRAWN

  March 8, 2018, 10:24 AM – March 8, 2018, 10:36 AM

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• A unified treatment of derivative discontinuity, delocalization and static correlation effects in DFT: the LDA plus Density Matrix Minimization (LDA+DMM) method

  ORAL

  March 8, 2018, 10:36 AM – March 8, 2018, 10:48 AM

  Presenters

  • Fei Zhou

    • Lawrence Livermore national Lab
    • Physics Division, Lawrence Livermore National Laboratory

  Authors

  • Fei Zhou

    • Lawrence Livermore national Lab
    • Physics Division, Lawrence Livermore National Laboratory

  • Vidvuds Ozolins

    • Applied Physics, Yale University
    • Yale University
    • Yale Univ
    • Applied Physics, Yale Univ
    • Applied physics, Yale University

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• CAP-DD: Improved Correct Asymptotic Potential GGA with Derivative Discontinuity Treatment

  ORAL

  March 8, 2018, 10:48 AM – March 8, 2018, 11:00 AM

  Presenters

  • Sam Trickey

    • Department of Physics, University of Florida
    • Physics, Quantum Theory Project, Univ of Florida
    • Physics, Univ of Florida

  Authors

  • Sam Trickey

    • Department of Physics, University of Florida
    • Physics, Quantum Theory Project, Univ of Florida
    • Physics, Univ of Florida

  • Javier Carmona-Espindola

    • Quimica, CONACYT-Univ. Autonoma Metropolitana-I.

  • Jose Gazquez

    • Q;uimica, Univ. Autonoma Metropolitana-I.

  • Alberto Vela

    • Quimica, CINVESTAV

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