Density Functional Theory II

Presentations

• Exact Exchange calculations for periodic systems: a real space approach

  ORAL

  March 25, 2011, 8:00 AM – March 25, 2011, 8:12 AM

  Authors

  • Amir Natan

    • Weizmann Institute of Science, Israel

  • Noa Marom

    • Weizmann Institute of Science, Israel

  • Adi Makmal

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Weizmann Institute of Science, Israel

  • Leeor Kronik

    • Weizmann Institute of Science, Israel
    • Weizmann Institute of Science

  • Stephan Kuemmel

    • Physikalisches Institut, Universitat Bayreuth, D-95440 Bayreuth, Germany
    • Bayreuth University, Germany

  View abstract →

• Dissociation of diatomic molecules and the exact-exchange Kohn-Sham potential: the case of LiF

  ORAL

  March 25, 2011, 8:12 AM – March 25, 2011, 8:24 AM

  Authors

  • Adi Makmal

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Weizmann Institute of Science, Israel

  • Stephan Kuemmel

    • Physikalisches Institut, Universitat Bayreuth, D-95440 Bayreuth, Germany
    • Bayreuth University, Germany

  • Leeor Kronik

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Weizmann Institute of Science, Israel

  View abstract →

• A Projector Augmented Wave Treatment of Fock Exchange in Hartree-Fock and Optimized Effective Potential Calculations

  ORAL

  March 25, 2011, 8:24 AM – March 25, 2011, 8:36 AM

  Authors

  • Xiao Xu

  • N.A.W. Holzwarth

    • Wake Forest University

  View abstract →

• Localized resolution of identity for efficient Hartree-Fock exchange, based on numeric atom-centered orbitals

  ORAL

  March 25, 2011, 8:36 AM – March 25, 2011, 8:48 AM

  Authors

  • Juergen Wieferink

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Volker Blum

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Xinguo Ren

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Patrick Rinke

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  • Matthias Scheffler

    • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

  View abstract →

• Analytic Treatment of the Pair Density in Kohn-Sham Density Functional Theory

  ORAL

  March 25, 2011, 8:48 AM – March 25, 2011, 9:00 AM

  Authors

  • Markus Daene

    • Oak Ridge National Laboratory

  • Antonios Gonis

    • Lawrence Livermore National Laboratory

  • Don Nicholson

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab.
    • Computational Science and Mathematics Division, ORNL
    • ORNL
    • Oak Ridge National Lab

  • G. Malcolm Stocks

    • Oak Ridge National Laboratory
    • Center for Defect Physics, Oak Ridge National Laboratory

  View abstract →

• Wave Function Functionals for the Density

  ORAL

  March 25, 2011, 9:00 AM – March 25, 2011, 9:12 AM

  Authors

  • Marlina Slamet

    • Sacred Heart University

  • Xiaoyin Pan

    • Ningbo University

  • Viraht Sahni

    • Brooklyn College, CUNY

  View abstract →

• Koopmans' condition for density-functional theory

  ORAL

  March 25, 2011, 9:12 AM – March 25, 2011, 9:24 AM

  Authors

  • Ismaila Dabo

    • CERMICS, University Paris-Est

  • Andrea Ferretti

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

  • Nicolas Poilvert

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

  • Yanli Li

    • Department of Physics, Xiamen University

  • Nicola Marzari

    • Department of Materials Science and Engineering, Massachusetts Institute of Technology

  • Matteo Cococcioni

    • Department of Chemical Engineering and Materials Science, University of Minnesota

  View abstract →

• Density Functional Theory for Open Systems

  ORAL

  March 25, 2011, 9:24 AM – March 25, 2011, 9:36 AM

  Authors

  • Antonios Gonis

    • Lawrence Livermore National Laboratory

  • Don Nicholson

    • Oak Ridge National Laboratory

  • Malcolm Stocks

    • Oak Ridge National Laboratory

  • Xiaoguang Zhang

    • Oak Ridge National Laboratory

  View abstract →

• Volume effects in band gap predictions for solids

  ORAL

  March 25, 2011, 9:36 AM – March 25, 2011, 9:48 AM

  Authors

  • Anubhav Jain

    • Massachusetts Institute of Technology

  • Maria K. Chan

    • Argonne National Laboratory

  • Rickard Armiento

    • Massachusetts Institute of Technology
    • MIT
    • Massachusetts Institute Of Technology

  • Gerbrand Ceder

    • Massachusetts Institute of Technology
    • Massachusetts Institute Of Technology

  View abstract →

• Fundamental gaps in finite systems from the eigenvalues of generalized kohn-sham method

  ORAL

  March 25, 2011, 9:48 AM – March 25, 2011, 10:00 AM

  Authors

  • Tamar Stein

    • Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University, Jerusalem

  • Helen Eisenberg

    • Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University, Jerusalem

  • Leeor Kronik

    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth

  • Roi Baer

    • Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, Hebrew University, Jerusalem

  View abstract →

• Self-optimizing Kohn-Sham hybrid functional

  ORAL

  March 25, 2011, 10:00 AM – March 25, 2011, 10:12 AM

  Authors

  • Isaac Tamblyn

    • Molecular Foundry, LBNL
    • Lawrence Berkeley National Laboratory

  • Roi Baer

    • Hebrew University, Jerusalem

  • Leeor Kronik

    • Weizmann Institute of Science, Israel

  • Jeffrey B. Neaton

    • Molecular Foundry, LBNL
    • Molecular Foundry, Lawrence Berkeley National Laboratory

  View abstract →

• TDDFT and qualitative properties of excited states: three illustrative applications using DMol$^3$

  ORAL

  March 25, 2011, 10:12 AM – March 25, 2011, 10:24 AM

  Authors

  • Bernard Delley

    • Paul Scherrer Institut, CMT
    • Paul-Scherrer-Institut

  View abstract →

• Exact Time-Dependent Kohn-Sham Potential for an Interacting Few-Body System

  ORAL

  March 25, 2011, 10:24 AM – March 25, 2011, 10:36 AM

  Authors

  • Rudolph J. Magyar

    • Sandia National Laboratories

  View abstract →

• TDDFT approach to study nonlinear excitonic effects in Four-Wave Mixing processes

  ORAL

  March 25, 2011, 10:36 AM – March 25, 2011, 10:48 AM

  Authors

  • Volodymyr Turkowski

    • Physics Department and NSTC, University of Central Florida, Orlando, FL 32816
    • Department of Physics and NSTC Univ. of Central Florida
    • Physics Department and NSTC, University of Central Florida, Orlando FL 32816
    • University of Central Florida
    • Department of Physics and NSTC, University of Central Florida, Orlando, FL 32816

  • Michael Leuenberger

    • Physics Department and NSTC, University of Central Florida, Orlando FL 32816
    • University of Central Florida
    • Dept of Physics, University of Central Florida
    • NanoScience Technology Center and Department of Physics, University of Central Florida, 12424 Research Parkway, Orlando, 32826, USA.

  View abstract →

• Long-range corrected time-dependent density functional theory with spin-orbit couplings

  ORAL

  March 25, 2011, 10:48 AM – March 25, 2011, 11:00 AM

  Authors

  • Ayako Nakata

    • RIKEN, JST-CREST

  • Takao Tsuneda

    • RIKEN, JST-CREST

  • Kimihiko Hirao

    • RIKEN, JST-CREST

  View abstract →