Density Functional Theory I

Presentations

• A conventional, massively parallel eigensolver for electronic structure theory

  ORAL

  March 24, 2011, 11:15 AM – March 24, 2011, 11:27 AM

  Authors

  • V. Blum

    • Fritz Haber Institute, Berlin, Germany

  • M. Scheffler

    • Fritz Haber Institute, Berlin, Germany

  • R. Johanni

    • RZ Garching

  • H. Lederer

    • RZ Garching

  • Th. Auckenthaler

    • TU Munich

  • Th. Huckle

    • TU Munich

  • H.-J. Bungartz

    • TU Munich

  • L. Kr\"amer

    • BU Wuppertal

  • P. Willems

    • BU Wuppertal

  • B. Lang

    • BU Wuppertal

  • V. Havu

    • TKK Helsinki

  View abstract →

• GPAW on Blue Gene/P

  ORAL

  March 24, 2011, 11:27 AM – March 24, 2011, 11:39 AM

  Authors

  • Nichols Romero

    • Argonne National Laboratory

  • Jussi Enkovaara

    • CSC - IT Center for Science Ltd.

  • Marcin Dulak

    • Technical University of Denmark

  • Christian Glinsvad

    • Technical University of Denmark

  • Ask Larsen

    • Technical University of Denmark

  • Jens Mortensen

    • Technical University of Denmark

  • Sameer Shende

    • University of Oregon

  • Vitali Morozov

  • Jeffrey Greeley

    • Argonne National Laboratory

  View abstract →

• Application of partition density-functional theory to model systems

  ORAL

  March 24, 2011, 11:39 AM – March 24, 2011, 11:51 AM

  Authors

  • Larry Boyer

    • George Mason University

  • Michael Mehl

    • U.S. Naval Research Laboratory
    • Naval Research Laboratory

  View abstract →

• Simple Impurity Embedded in a Spherical Jellium: Approximations of Density Functional Theory compared to Quantum Monte Carlo Benchmarks

  ORAL

  March 24, 2011, 11:51 AM – March 24, 2011, 12:03 PM

  Authors

  • Michal Bajdich

    • MSTD, ORNL, Oak Ridge, TN 37831

  • Jeognim Kim

    • NCSA, UIUC, Urbana, IL 61801, USA

  • Paul R.C. Kent

    • CNMS, ORNL, Oak Ridge, TN 37831
    • Center for Nanophase Materials Sciences and Chemical Sciences Division, Oak Ridge National Laboratory
    • Oak Ridge National Laboratory

  • Fernando Reboredo

    • MSTD, ORNL, Oak Ridge, TN 37831
    • Oak Ridge National Laboratory

  View abstract →

• Periodic Density Functional Theory Solver using Multiresolution Analysis with MADNESS

  ORAL

  March 24, 2011, 12:03 PM – March 24, 2011, 12:15 PM

  Authors

  • Robert Harrison

    • Oak Ridge National Laboratory

  • William Thornton

    • University of Tennessee
    • Unversity of Tennessee

  View abstract →

• A Robust Spectrum Slicing Method Applied to the Kohn-Sham Equation for the Liquid/Solid Silicon Interface

  ORAL

  March 24, 2011, 12:15 PM – March 24, 2011, 12:27 PM

  Authors

  • Grady Schofield

    • University of Texas at Austin

  • James R. Chelikowsky

    • University of Texas
    • University of Texas at Austin
    • UT Austin

  View abstract →

• Beyond the LDA in density functional theory: empirical Laplacian-based models for the exchange-correlation energy

  ORAL

  March 24, 2011, 12:27 PM – March 24, 2011, 12:39 PM

  Authors

  • Antonio Cancio

    • Ball State University

  • Christopher E. Wagner

    • Ball State University

  View abstract →

• Better GGA and meta-GGA Functionals: VT{84}, meta-VMT, meta-VT{84}

  ORAL

  March 24, 2011, 12:39 PM – March 24, 2011, 12:51 PM

  Authors

  • Alberto Vela

    • Cinvestav, Mexico DF Mexico

  • J. Martin del Campo

    • Univ. Autonoma Metropolitana I., Mexico

  • J.L. Gazquez

    • Univ. Autonoma Metropolitana I., Mexico

  • S.B. Trickey

    • Physics, QTP, U. Florida
    • Physics, QTP, Univ. Florida
    • University of Florida

  View abstract →

• All-Electron and Pseudopotential Orbital-Free Density Functional Calculations

  ORAL

  March 24, 2011, 12:51 PM – March 24, 2011, 1:03 PM

  Authors

  • V.V. Karasiev

    • Physics, QTP, Univ. Florida
    • University of Florida

  • Travis Sjostrom

    • Physics, QTP, U. Florida
    • Physics, QTP, Univ. Florida
    • University of Florida

  • S.B. Trickey

    • Physics, QTP, U. Florida
    • Physics, QTP, Univ. Florida
    • University of Florida

  View abstract →

• Contributions to the Non-interacting Free Energy Density Functional

  ORAL

  March 24, 2011, 1:03 PM – March 24, 2011, 1:15 PM

  Authors

  • S.B. Trickey

    • Physics, QTP, U. Florida
    • Physics, QTP, Univ. Florida
    • University of Florida

  • James Dufty

    • Physics, U. Florida
    • Physics, Univ. Florida
    • University of Florida

  • Travis Sjostrom

    • Physics, QTP, U. Florida
    • Physics, QTP, Univ. Florida
    • University of Florida

  View abstract →

• Finite-size correction in many-body electronic structure calculations of spin polarized systems

  ORAL

  March 24, 2011, 1:15 PM – March 24, 2011, 1:27 PM

  Authors

  • Fengjie Ma

    • Department of Physics, The College of William and Mary

  • Shiwei Zhang

    • Department of Physics, The College of William and Mary

  • Henry Krakauer

    • Department of Physics, The College of William and Mary

  View abstract →

• Generalization of the Hohenberg-Kohn theorem to the case of the presence of a magnetic field

  ORAL

  March 24, 2011, 1:27 PM – March 24, 2011, 1:39 PM

  Authors

  • Viraht Sahni

    • Brooklyn College, CUNY

  • Xiaoyin Pan

    • Ningbo University

  View abstract →

• Quantal density functional theory (QDFT) in the presence of a magnetic field

  ORAL

  March 24, 2011, 1:39 PM – March 24, 2011, 1:51 PM

  Authors

  • Xiaoyin Pan

    • Ningbo University

  • Tao Yang

    • Ningbo University

  • Viraht Sahni

    • Brooklyn College, CUNY

  View abstract →

• Quantum Continuum Mechanics for Many-Electron Systems in a Strong Magnetic Field

  ORAL

  March 24, 2011, 1:51 PM – March 24, 2011, 2:03 PM

  Authors

  • Stefano Pittalis

    • University of Missouri-Columbia, U.S.A.

  • I.V. Tokatly

    • Universidad del Pais Vasco and KERBASQUE, Basque Foundation for Science, Spain

  • G. Vignale

    • University of Missouri-Columbia, U.S.A.

  View abstract →

• First principles finite temperature magnetism of defects in Fe using Wang-Landau method

  ORAL

  March 24, 2011, 2:03 PM – March 24, 2011, 2:15 PM

  Authors

  • Aurelian Rusanu

    • Materials Science and Technology Division, ORNL

  • Don Nicholson

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

  • Kh. Odbadrakh

    • Materials Science and Technology Division, ORNL

  • Gregory Brown

    • Florida State University
    • ORNL

  • Markus Eisenbach

    • National Center for Computational Sciences, ORNL
    • ORNL
    • Oak Ridge National Laboratory

  View abstract →