DFT and Beyond III

Presentations

• The Connector Theory Approach: Principles and Development of New Density Functionals

  Invited

  March 2, 2020, 2:30 PM – March 2, 2020, 3:06 PM

  Presenters

  • Lucia Reining

    • LSI, CNRS-Ecole Polytechnique, Palaiseau

  Authors

  • Lucia Reining

    • LSI, CNRS-Ecole Polytechnique, Palaiseau

  • Ayoub Aouina

    • LSI, Ecole Polytechnique, Palaiseau

  • Marco Vanzini

    • EPFL

  • Martin Panholzer

    • LSI, Ecole Polytechnique, Palaiseau

  • Jack Wetherell

    • LSI, CNRS-Ecole Polytechnique, Palaiseau

  • Matteo Gatti

    • LSI, CNRS, Ecole Polytechnique
    • LSI, CNRS-Ecole Polytechnique, Palaiseau

  View abstract →

• Nonadiabatic electron dynamics in time-dependent density-functional theory at the cost of adiabatic local density approximation.

  ORAL

  March 2, 2020, 3:06 PM – March 2, 2020, 3:18 PM

  Presenters

  • Dmitry Gulevich

    • ITMO University

  Authors

  • Dmitry Gulevich

    • ITMO University

  • Yaroslav V. Zhumagulov

    • ITMO University

  • Alexei V. Vagov

    • Institute for Theoretical Physics III, University of Bayreuth
    • ITMO University; University of Bayreuth

  • Ilya V. Tokatly

    • University of the Basque Country

  • Vasili Perebeinos

    • State Univ of NY - Buffalo
    • Electrical Engineering, University at Buffalo
    • University at Buffalo
    • University of Buffalo

  View abstract →

• Imitating beyond-DFT calculations via external on-site potentials

  ORAL

  March 2, 2020, 3:18 PM – March 2, 2020, 3:30 PM

  Presenters

  • Nitin Kumar

    • Colorado School of Mines

  Authors

  • Nitin Kumar

    • Colorado School of Mines

  • Stephan Lany

    • National Renewable Energy Laboratory

  View abstract →

• First Principles Derivation of the Effect of Geometric Noise on Distributions of Electronic Properties using the Effective Stochastic Kohn-Sham Potential Method

  ORAL

  March 2, 2020, 3:30 PM – March 2, 2020, 3:42 PM

  Presenters

  • Jeremy Scher

    • Syracuse University

  Authors

  • Jeremy Scher

    • Syracuse University

  • Arindam Chakraborty

    • Syracuse University

  View abstract →

• Towards Spectroscopic Accuracy for In-Silico Materials Design

  ORAL

  March 2, 2020, 3:42 PM – March 2, 2020, 3:54 PM

  Presenters

  • Ada Sedova

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab

  Authors

  • Ada Sedova

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab

  • Anup Pandey

    • Los Alamos National Lab

  • Anibal J. Ramirez-Cuesta

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab

  View abstract →

• Understanding the interplay between hole localization and reactivity in photoionized water clusters using real-time Time-Dependent Density Functional Theory

  ORAL

  March 2, 2020, 3:54 PM – March 2, 2020, 4:06 PM

  Presenters

  • Vidushi Sharma

    • Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

  Authors

  • Vidushi Sharma

    • Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

  • Marivi Fernandez Serra

    • State Univ of NY - Stony Brook
    • Physics & Astronomy, Stony Brook University
    • Department of Physics and Astronomy, and Institute for Advanced Computational Science, Stony Brook University

  View abstract →

• Approaches for Non-Adiabatic Functional Approximations in TDDFT

  ORAL

  March 2, 2020, 4:06 PM – March 2, 2020, 4:18 PM

  Presenters

  • Neepa Maitra

    • Rutgers University, Newark
    • Theory, Rutgers University, Newark

  Authors

  • Lionel Lacombe

    • Rutgers University, Newark
    • Theory, Rutgers University, Newark

  • Neepa Maitra

    • Rutgers University, Newark
    • Theory, Rutgers University, Newark

  View abstract →

• Plasmon dispersion and the role of the exact constraints on exchange-correlation kernels within time-dependent density functional theory

  ORAL

  March 2, 2020, 4:18 PM – March 2, 2020, 4:30 PM

  Presenters

  • Adrienn Ruzsinszky

    • Physics, Temple University

  Authors

  • Adrienn Ruzsinszky

    • Physics, Temple University

  • Bimal Neupane

    • Physics, Temple University

  • Shiqi Ruan

    • Physics, Temple University

  • Santosh Adhikari

    • Temple Univ
    • Physics, Temple University

  • Santosh Neupane

    • Temple Univ
    • Physics, Temple University

  • Niraj K. Nepal

    • Physics, Temple University

  View abstract →

• Nonlocal energy optimized (NEO) kernel for the formation energies of alloys and surface energies of metals

  ORAL

  March 2, 2020, 4:30 PM – March 2, 2020, 4:42 PM

  Presenters

  • Bimal Neupane

    • Temple Univ

  Authors

  • Bimal Neupane

    • Temple Univ

  • Niraj Nepal

    • Temple Univ

  • Santosh Adhikari

    • Temple Univ
    • Physics, Temple University

  • Adrienn Ruzsinszky

    • Temple Univ

  View abstract →

• Predicting the accurate structural and energetic properties of copper-gold alloys using random phase approximation

  ORAL

  March 2, 2020, 4:42 PM – March 2, 2020, 4:54 PM

  Presenters

  • Niraj Nepal

    • Temple Univ

  Authors

  • Niraj Nepal

    • Temple Univ

  • Santosh Adhikari

    • Temple Univ
    • Department of Physics, Temple University

  • Jefferson E Bates

    • Appalachian State University

  • Adrienn Ruzsinszky

    • Temple Univ
    • Department of Physics, Temple University

  View abstract →

• Non-Adiabatic Quantum Molecular Dynamics Investigation of Hot Carrier Dynamics in Dielectric Polymers under High Electric Fields.

  ORAL

  March 2, 2020, 4:54 PM – March 2, 2020, 5:06 PM

  Presenters

  • Thomas Linker

    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  Authors

  • Thomas Linker

    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Subodh Tiwari

    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Hiroyuki Kumazoe

    • Department of Physics, Kumamoto University

  • Shogo Fukushima

    • Kumamoto University
    • Department of Physics, Kumamoto University

  • Rajiv Kalia

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Aiichiro Nakano

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  • Ramamurthy Ramprasad

    • Georgia Institute of Technology
    • School of Materials Science and Engineering, Georgia Institute of Technology
    • Department of Material Science and Technology, Georgia Tech
    • Materials Science and Engineering, Georgia Institute of Technology

  • Fuyuki Shimojo

    • Department of Physics, Kumamoto University
    • Kumamoto University

  • Priya Vashishta

    • Mork Family Department of Chemical Engineering and Materials Science, University of Southern California
    • Univ of Southern California
    • University of Southern California
    • Collaboratory for Advanced Computing and Simulations, University of Southern California

  View abstract →

• Nonadiabatic Electron Nuclear Dynamics in TDDFT with Variational Quantum Nuclei

  ORAL

  March 2, 2020, 5:06 PM – March 2, 2020, 5:18 PM

  Presenters

  • Kevin Lively

    • Max Planck Inst Structure & Dynamics of Matter

  Authors

  • Kevin Lively

    • Max Planck Inst Structure & Dynamics of Matter

  • Guillermo Albareda

    • Max Planck Inst Structure & Dynamics of Matter

  • Aaron Kelly

    • Chemistry, Dalhousie University
    • Theory, Max Planck Institute for the Structure & Dynamics of Matter

  • Shunsuke Sato

    • Theory Department, Max Planck Institute for the Structure and Dynamics of Matter
    • Physics, University of Tsukuba

  • Angel Rubio

    • Theory Department, Max Planck Institute for the Structure and Dynamics of Matter
    • Center for Computational Quantum Physics (CCQ), The Flatiron Institute
    • Max Planck Institute for Structure and Dynamics of Matter
    • Department of Physics, Columbia University, New York, New York 10027, USA
    • Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany
    • Max Planck Institute for the Structure and Dynamics of Matter
    • Structure and Dynamics of Matter, Max Planck Institute
    • Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany
    • Max Planck Inst Structure & Dynamics of Matter
    • Max Planck Institue for the Structure and Dynamics of Matter
    • Theory, Max Planck Institute for the Structure & Dynamics of Matter

  View abstract →