Developments of DFT: from Quantum to Statistical Mechanics (VI)

Presentations

• Non-adiabatic dynamics on a single time-dependent potential energy surface

  Invited

  March 8, 2018, 11:15 AM – March 8, 2018, 11:51 AM

  Presenters

  • Eberhard K Gross

    • Max Planck Institute of Microstructure Physics
    • Theory, Max-Planck-Institute of Microstructure Physics
    • Theory, Max Planck Institute of Microstructure Physics
    • Max-Planck Institute of Microstructure Physics
    • Max Planck Inst Microstructure
    • Max-Planck-Institute of Microstructure Physics

  Authors

  • Eberhard K Gross

    • Max Planck Institute of Microstructure Physics
    • Theory, Max-Planck-Institute of Microstructure Physics
    • Theory, Max Planck Institute of Microstructure Physics
    • Max-Planck Institute of Microstructure Physics
    • Max Planck Inst Microstructure
    • Max-Planck-Institute of Microstructure Physics

  View abstract →

• Globally-Optimized Local Pseudopotentials for (Orbital-Free) Density Functional Theory Simulations of Liquids and Solids

  ORAL

  March 8, 2018, 11:51 AM – March 8, 2018, 12:03 PM

  Presenters

  • Beatriz Gonzalez del Rio

    • Departamento de Fisica Teorica, Universidad de Valladolid
    • Department of Mechanical and Aerospace Engineering, Princeton University

  Authors

  • Beatriz Gonzalez del Rio

    • Departamento de Fisica Teorica, Universidad de Valladolid
    • Department of Mechanical and Aerospace Engineering, Princeton University

  • Johannes Dieterich

    • Department of Mechanical and Aerospace Engineering, Princeton University
    • Princeton University

  • Emily Carter

    • School of Engineering and Applied Science, Princeton University
    • Princeton University

  View abstract →

• van Leeuwen Theorem for Mixed States and Finite Temperature Density Response

  ORAL

  March 8, 2018, 12:03 PM – March 8, 2018, 12:15 PM

  Presenters

  • James Dufty

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

  Authors

  • James Dufty

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

  • Kai Luo

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

  • Sam Trickey

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

  View abstract →

• Even-handed subsystem selection in projection-based wavefunction-in-DFT embedding

  ORAL

  March 8, 2018, 12:15 PM – March 8, 2018, 12:27 PM

  Presenters

  • Matthew Welborn

    • Chemistry and Chemical Engineering, Caltech

  Authors

  • Matthew Welborn

    • Chemistry and Chemical Engineering, Caltech

  • Thomas Miller

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

  View abstract →

• A study of accurate exchange-correlation functionals through adiabatic connection

  ORAL

  March 8, 2018, 12:27 PM – March 8, 2018, 12:39 PM

  Presenters

  • Manoj Harbola

    • Physics, Indian Inst of Tech-Kanpur

  Authors

  • Manoj Harbola

    • Physics, Indian Inst of Tech-Kanpur

  • Rabeet Singh

    • Physics, Indian Inst of Tech-Kanpur

  View abstract →

• Development of Effective Stochastic Kohn-Sham Potential Method using Random Matrix Theory for Performing DFT Calculations on Noisy Chemical Systems

  ORAL

  March 8, 2018, 12:39 PM – March 8, 2018, 12:51 PM

  Presenters

  • Arindam Chakraborty

    • Chemistry, Syracuse Univ

  Authors

  • Arindam Chakraborty

    • Chemistry, Syracuse Univ

  View abstract →

• Strong correlation in time-dependent density functional theory

  ORAL

  March 8, 2018, 12:51 PM – March 8, 2018, 1:03 PM

  Presenters

  • 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

  Authors

  • 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

  • Diego Carrascal

    • physics, Universidad de Oviedo

  • Jaime Ferrer

    • physics, Universidad de Oviedo

  • 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

  View abstract →

• Fluctuations in density-functional theory for fluids: Theory and computations

  ORAL

  March 8, 2018, 1:03 PM – March 8, 2018, 1:15 PM

  Presenters

  • Miguel Angel Duran-Olivencia

    • Chemical Engineering, Imperial College London
    • Imperial College London

  Authors

  • Miguel Angel Duran-Olivencia

    • Chemical Engineering, Imperial College London
    • Imperial College London

  • Petr Yatsyshin

    • Chemical Engineering, Imperial College London
    • Imperial College London

  • Antonio Russo

    • Imperial College London

  • Serafim Kalliadasis

    • Chemical Engineering, Imperial College London
    • Imperial College London

  View abstract →

• Understanding interfacial wetting transitions with classical density functional theory

  ORAL

  March 8, 2018, 1:15 PM – March 8, 2018, 1:27 PM

  Presenters

  • Petr Yatsyshin

    • Chemical Engineering, Imperial College London
    • Imperial College London

  Authors

  • Petr Yatsyshin

    • Chemical Engineering, Imperial College London
    • Imperial College London

  • Miguel Angel Duran-Olivencia

    • Chemical Engineering, Imperial College London
    • Imperial College London

  • Andrew Parry

    • Mathematics, Imperial College London

  • Carlos Rascon

    • Mathematics, GISC, Universidad Carlos III de Madrid

  • Serafim Kalliadasis

    • Chemical Engineering, Imperial College London
    • Imperial College London

  View abstract →

• Zero-point motion of molecules: beyond Born-Oppenheimer

  ORAL

  March 8, 2018, 1:27 PM – March 8, 2018, 1:39 PM

  Presenters

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Physics, Harvard University
    • Department of Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  Authors

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Physics, Harvard University
    • Department of Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Efthimios Kaxiras

    • Department of Physics, Harvard University
    • Harvard Univ
    • Harvard University
    • Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Efstratios Manousakis

    • Florida State Univ
    • Department of Physics and National High Magnetic Field Laboratory, Florida State Unversity
    • National High Magnetic Field Laboratory
    • Physics, Florida State Univ
    • Department of Physics and National High Magnetic Field Laboratory, Florida State University
    • University of Athens, Panepistimioupolis, Zografos, Athens, Greece; Florida State University, Tallahassee, FL, United States; National High Magnetic Field Laboratory

  View abstract →

• Efficient Implementation of the Approximate Exchange Kernel Method

  ORAL

  March 8, 2018, 1:39 PM – March 8, 2018, 1:51 PM

  Presenters

  • Guo Chen

    • Chemistry Department, University of California

  Authors

  • Guo Chen

    • Chemistry Department, University of California

  • Matthew Agee

    • Chemistry Department, University of California

  • Filipp Furche

    • Chemistry, University of California, Irvine
    • Chemistry Department, University of California
    • University of California Irvine

  View abstract →

• The SCAN Meta-GGA : An Efficient Universal Non-Empirical Semi-local Density Functional

  ORAL

  March 8, 2018, 1:51 PM – March 8, 2018, 2:03 PM

  Presenters

  • Jianwei Sun

    • Tulane Univ
    • Physics and Engineering Physics, Tulane Univ
    • Physics and Engineering Physics, Tulane University
    • Physics, Tulane University
    • Department of Physics and Engineering Physics, Tulane University

  Authors

  • Jianwei Sun

    • Tulane Univ
    • Physics and Engineering Physics, Tulane Univ
    • Physics and Engineering Physics, Tulane University
    • Physics, Tulane University
    • Department of Physics and Engineering Physics, Tulane University

  View abstract →

• A Novel Generalized Gradient Approximation for the Non-interacting Kinetic Energy Density Functional

  ORAL

  March 8, 2018, 2:03 PM – March 8, 2018, 2:15 PM

  Presenters

  • Kai Luo

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

  Authors

  • Kai Luo

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

  • Valentin Karasiev

    • Laboratory for Laser Energetics, University of Rochester

  • Sam Trickey

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

  View abstract →