Recent Advances in Density Functional Theory I

Presentations

• Strong Correlation in Density-Functional Theory

  COFFEE_KLATCH · Invited

  March 3, 2014, 8:00 AM – March 3, 2014, 8:36 AM

  Authors

  • Axel Becke

    • Dalhousie University

  View abstract →

• Strong correlation in Kohn-Sham DFT

  ORAL

  March 3, 2014, 8:36 AM – March 3, 2014, 8:48 AM

  Authors

  • Francesc Malet Giralt

    • Vrije Univ (Free Univ)

  • Andr\'e Mirtschink

    • Vrije Univ (Free Univ)

  • Jonas Cremon

    • Lund University

  • Christian Mendl

    • Technische Universit\"at M\"unchen

  • Klaas Giesbertz

    • Vrije Univ (Free Univ)

  • Stephanie Reimann

    • Lund University

  • Paola Gori-Giorgi

    • Vrije Univ (Free Univ)

  View abstract →

• Local Correction to Reduce Delocalization Errors in Approximate Density Functionals

  ORAL

  March 3, 2014, 8:48 AM – March 3, 2014, 9:00 AM

  Authors

  • Chen Li

    • Department of Chemistry, Duke University

  • Xiao Zheng

    • National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China

  • Weitao Yang

    • Department of Chemistry, Duke University

  View abstract →

• Density-driven delocalization error for a model solvated electron system

  ORAL

  March 3, 2014, 9:00 AM – March 3, 2014, 9:12 AM

  Authors

  • Stephen Dale

    • University of California, Merced

  • Alberto Otero-de-la-Roza

    • University of California, Merced

  • Erin Johnson

    • University of California, Merced

  View abstract →

• Gedanken Densities and Lower Bounds in Density Functional Theory

  COFFEE_KLATCH · Invited

  March 3, 2014, 9:12 AM – March 3, 2014, 9:48 AM

  Authors

  • John P. Perdew

    • Temple University
    • Department of Physics, Temple University, Philadelphia, PA 19122

  View abstract →

• First beyond-LSDA density functional satisfying a tight lower bound for exchange

  ORAL

  March 3, 2014, 9:48 AM – March 3, 2014, 10:00 AM

  Authors

  • Jianwei Sun

    • Temple University
    • Department of Physics, Temple University

  • John Perdew

    • Department of Physics, Temple University

  • Adrienn Ruzsinszky

    • Department of Physics, Temple University

  View abstract →

• Band gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations

  ORAL

  March 3, 2014, 10:00 AM – March 3, 2014, 10:12 AM

  Authors

  • Eli Kraisler

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

  • Leeor Kronik

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Weizmann Institute of Science, Israel
    • Dept. Materials and Interfaces, Weizmann Institute
    • Weizmann Institute of Science
    • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel
    • Dept. of Materials and Interfaces, Weizmann Institute of Science, Rehovot 7610001
    • Department of Materials and Interfaces, Weizmann Institute of Science, Israel

  View abstract →

• Gap renormalization of molecular crystals from density-functional theory

  ORAL

  March 3, 2014, 10:12 AM – March 3, 2014, 10:24 AM

  Authors

  • Sivan Refaely-Abramson

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

  • Sahar Sharifzadeh

    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California, USA

  • Manish Jain

    • Department of Physics, Indian Institute of Science, Bangalore, India

  • Roi Baer

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

  • Jeffrey B. Neaton

    • Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California, USA

  • Leeor Kronik

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

  View abstract →

• Local Density Approximation Exchange-correlation Free-energy Functional

  ORAL

  March 3, 2014, 10:24 AM – March 3, 2014, 10:36 AM

  Authors

  • Valentin Karasiev

    • University of Florida

  • Travis Sjostrom

    • LANL

  • James Dufty

    • University of Florida

  • S.B. Trickey

    • University of Florida

  View abstract →

• Constrained Parmeterization of Reduced Density Approximation of Kinetic Energy Functionals

  ORAL

  March 3, 2014, 10:36 AM – March 3, 2014, 10:48 AM

  Authors

  • Debajit Chakraborty

    • Quantum Theory Project, Physics Dept., U. Florida, Gainesville FL 32611

  • Samuel Trickey

    • Quantum Theory Project, Physics Dept., U. Florida, Gainesville FL 32611

  • Valentin Karasiev

    • Quantum Theory Project, Physics Dept., U. Florida, Gainesville FL 32611

  View abstract →

• Modeling Electron Correlation Using Geminal Hybrid Methods

  ORAL

  March 3, 2014, 10:48 AM – March 3, 2014, 11:00 AM

  Authors

  • Brett Cagg

    • University of South Carolina

  • Vitaly Rassolov

    • University of South Carolina

  View abstract →