Developments of DFT from Quantum to Statistical Mechanics (V)

FOCUS · R02

Presentations

  • Finite temperature, classical DFT, and functionals from embedding

    Invited

    –

    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

    –

    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

    –

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

    ORAL

    –

    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

    –

    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

    –

    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

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

    ORAL

    –

    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

    –

    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

    View abstract →