Advances in Density Functional Theory IV

Presentations

• Extensions of time density functional theory to QED: QED-Chemistry

  COFFEE_KLATCH · Invited

  March 15, 2016, 2:30 PM – March 15, 2016, 3:06 PM

  Authors

  • Angel Rubio

    • Max Planck Institute for the Structure and Dynamics of Matter
    • Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society
    • Max Planck fro the Structure and Dynamics of Matter
    • Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser Science,

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• Advances in time-dependent current-density functional theory

  ORAL

  March 15, 2016, 3:06 PM – March 15, 2016, 3:18 PM

  Authors

  • Arjan Berger

    • University of Toulouse III - Paul Sabatier

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• The particle-particle random phase approximation and beyond -- insight from the superconductive Gorkov perspective and implications of an efficient truncation scheme

  ORAL

  March 15, 2016, 3:18 PM – March 15, 2016, 3:30 PM

  Authors

  • Du Zhang

    • Duke University

  • Weitao Yang

    • Duke University

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• Calculating excitation energies with particle-particle and particle-hole random phase approximation using accurate optimized effective potentials

  ORAL

  March 15, 2016, 3:30 PM – March 15, 2016, 3:42 PM

  Authors

  • Ye Jin

    • Duke University

  • Yang Yang

    • Duke University

  • Degao Peng

    • Duke University

  • Weitao Yang

    • Duke University

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• Singlet--Triplet Energy Gaps for Diradicals from Particle--Particle Random Phase Approximation

  ORAL

  March 15, 2016, 3:42 PM – March 15, 2016, 3:54 PM

  Authors

  • Yang Yang

    • Duke Univ

  • Degao Peng

    • Duke Univ

  • Ernest Davidson

    • University of Washington

  • Weitao Yang

    • Duke Univ

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• Thermal connection formula and linear response time-dependent density functional theory for thermal ensembles

  ORAL

  March 15, 2016, 3:54 PM – March 15, 2016, 4:06 PM

  Authors

  • Aurora Pribram-Jones

    • Lawrence Livermore National Lab and Department of Chemistry, University of California, Berkeley

  • Paul Grabowski

    • Department of Chemistry, University of California, Irvine

  • Kieron Burke

    • Departments of Physics and Chemistry, University of California, Irvine

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• Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

  ORAL

  March 15, 2016, 4:06 PM – March 15, 2016, 4:18 PM

  Authors

  • Sivan Refaely-Abramson

    • Molecular Foundry, LBNL and Dept. of Physics, UC-Berkeley

  • Manish Jain

    • Dept. of Physics, IISc, Bangalore, India

  • Sahar Sharifzadeh

    • Department of Electrical and Computer Engineering, Boston University
    • Dept. of Electrical and Computer Engineering and Physics Division of MSE, Boston University
    • Boston University

  • 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

  • Leeor Kronik

    • Dept. of Materials and Interfaces, Weizmann Institute

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• Exploring Level Alignment in Molecule-Metal Interfaces with Optimally-Tuned Range-Separated Hybrid Functionals

  ORAL

  March 15, 2016, 4:18 PM – March 15, 2016, 4:30 PM

  Authors

  • Zhenfei Liu

    • Lawrence Berkeley National Lab

  • David A. Egger

    • Weizmann Institute of Science

  • Sivan Refaely-Abramson

    • Lawrence Berkeley National Lab

  • Leeor Kronik

    • Weizmann Institute of Science

  • Jeffrey B. Neaton

    • Lawrence Berkeley National Lab

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• Chemically accurate description of aromatic rings interaction using quantum Monte Carlo

  ORAL

  March 15, 2016, 4:30 PM – March 15, 2016, 4:42 PM

  Authors

  • Sam Azadi

    • Department of Physics and Tomas Young Centre, University College London
    • Department of Physics and Thomas Young Centre, University College London

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• Study of a Quantum Dot in an Excited State

  ORAL

  March 15, 2016, 4:42 PM – March 15, 2016, 4:54 PM

  Authors

  • Marlina Slamet

    • Sacred Heart University

  • Viraht Sahni

    • CUNY-Brooklyn Coll

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• First-principles photoemission spectroscopy in DNA and RNA nucleobases from Koopmans-compliant functionals

  ORAL

  March 15, 2016, 4:54 PM – March 15, 2016, 5:06 PM

  Authors

  • Ngoc Linh Nguyen

    • Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL

  • Giovanni Borghi

    • Centro S3, CNR-Istituto Nanoscienze, 41125 Modena, Italy

  • Andrea Ferretti

    • Centro S3, CNR-Istituto Nanoscienze, 41125 Modena, Italy

  • Nicola Marzari

    • Ecole Polytechnique Federale de Lausanne, Switzerland
    • Ecole Polytechnique Federale de Lausanne (EPFL)
    • Theory and Simulations of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL
    • THEOS-MARVEL \'{E}cole Polytechnique F\'{e}d\'{e}rale de Lausanne

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• van der Waals Density Functional Theory vdW-DFq for Semihard Materials

  ORAL

  March 15, 2016, 5:06 PM – March 15, 2016, 5:18 PM

  Authors

  • Qing Peng

    • Rensselaer Polytechnic Institute

  • Suvranu De

    • Rensselaer Polytechnic Institute

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• A non-empirical, parameter-free, hybrid functional for accurate calculations of optoelectronic properties of finite systems

  ORAL

  March 15, 2016, 5:18 PM – March 15, 2016, 5:30 PM

  Authors

  • Nicholas Brawand

    • Institute for Molecular Engineering, University of Chicago

  • M\'arton V\"or\"os

    • Materials Science Division, Argonne National Laboratory and Institute for Molecular Engineering, University of Chicago
    • Materials Science Division, Argonne National Laboratory, IL
    • Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory

  • Marco Govoni

    • University of Chicago
    • Institute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago and Argonne National Laboratory
    • Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, the University of Chicago
    • Univ of Chicago
    • Institute for Molecular Engineering University of Chicago
    • Institute for Molecular Engineering-The University of Chicago, and Argonne National Laboratory
    • Institute for Molecular Engineering, The University of Chicago
    • Institute for Molecular Engineering, University of Chicago & Argonne National Laboratory

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