Density Functional Theory I
ORAL · A23 ·
Presentations
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Linear-Scaling Density-Functional Theory with Tens of Thousands of Atoms: Expanding the Scope and Scale of Calculations with ONETEP
ORAL
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Authors
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A.A. Mostofi
- Department of Physics and Materials, Imperial College London
- The Thomas Young Centre, Imperial College, London
- Imperial College London
- The Thomas Young Centre, Imperial College London
- Thomas Young Centre, Imperial College London
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N.D.M. Hine
- Imperial College London
- Imperial College
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P.D. Haynes
- Imperial College
- Imperial College London
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Optimised local orbitals from linear-scaling density-functional theory calculations
ORAL
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Authors
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P.D. Haynes
- Imperial College
- Imperial College London
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Laura Ratcliff
- Imperial College London
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Gareth Conduit
- Weizmann Institute \& Ben Gurion University
- Weizmann Institute
- Weizmann Institute of Science
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Philip Avraam
- Imperial College London
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Mark Robinson
- University of Cambridge, UK
- University of Cambridge
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Multidomain decomposition approach to large scale electronic structure calculations
ORAL
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Authors
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Kalman Varga
- Vanderbilt University
- Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235
- Vanderbilt University Department of Physics and Astronomy
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Acceleration of DFT calculations with dual parallel method
ORAL
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Authors
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Hidekazu Tomono
- Meiji Univ., Japan
- Meiji University, JAPAN
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Masaru Aoki
- Shizuoka Sangyo Univ., Japan
- Shizuoka Sangyo University, JAPAN
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Kazuo Tsumuraya
- Meiji University, Japan
- Meiji Univ., Japan
- Meiji University, JAPAN
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Bloch-state-based interpolation -- an efficient generalization of the Shirley approach to interpolating electronic structure
ORAL
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Authors
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David Prendergast
- Lawrence Berkeley National Laboratory
- The Molecular Foundry, Lawrence Berkeley National Laboratory
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Steven G. Louie
- UC Berkeley and Lawrence Berkeley National Laboratory
- Department of Physics, University of California, Berkeley. Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California
- University of California at Berkeley and Lawrence Berkeley National Lab
- University of California at Berkeley and Lawrence Berkeley National Laboratory
- University of California, Berkeley and Lawrence Berkeley National Laboratory
- UC Berkeley
- Department of Physics, University of California, Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
- UC Berkeley and Lawrence Berkeley National Lab
- UC Berkeley and LBNL
- Department of Physics, University of California, Berkeley, and Materials Science Division, Lawrence Berkeley National Laboratory
- Dept. of Physics, University of California Berkeley and The Molecular Foundry, LBNL
- Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
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All-electron Hybrid Functional Treatment of Oxides using the FLAPW Method
ORAL
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Authors
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Markus Betzinger
- Institut f\"ur Festk\"orperforschung and Institute for Advanced Simulation, Forschungszentrum J\"ulich, 52425 J\"ulich, Germany
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Martin Schlipf
- Institut f\"ur Festk\"orperforschung and Institute for Advanced Simulation, Forschungszentrum J\"ulich, 52425 J\"ulich, Germany
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Christoph Friedrich
- Institut f\"ur Festk\"orperforschung and Institute for Advanced Simulation, Forschungszentrum J\"ulich, 52425 J\"ulich, Germany
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Marjana Le\v{z}ai\'c
- Institut f\"ur Festk\"orperforschung and Institute for Advanced Simulation, Forschungszentrum J\"ulich, 52425 J\"ulich, Germany
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Stefan Bl\"ugel
- Institut f\"ur Festk\"orperforschung and Institute for Advanced Simulation, Forschungszentrum J\"ulich, 52425 J\"ulich, Germany
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Gaussian-type orbitals in \emph{ab-initio} calculations for periodic systems: Solving the so-called ``linear-dependence'' problem with efficient dual space summation
ORAL
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Authors
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Cristian Diaconu
- Rice University
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Joachim Paier
- Rice University
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Gustavo Scuseria
- Rice University
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PAW Calculations for Core Edge Specroscopy
ORAL
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Authors
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Micah Prange
- Vanderbilt Univ.
- Vanderbilt University
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Weidong Luo
- Vanderbilt University
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Sokrates Pantelides
- Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235
- Vanderbilt University, Oak Ridge National Laboratory
- Vanderbilt Univ.
- Department of Physics and Astronomy, Vanderbilt University
- Vanderbilt University
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Exact conditions and scaling relations in finite temperature density functional theory
ORAL
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Authors
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Stefano Pittalis
- Department of Physics and Astronomy, University of Missouri, Columbia, USA
- Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); University of Missouri-Columbia, USA
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C. R. Proetto
- Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF)
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A. Floris
- Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF)
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A. Sanna
- Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany
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C. Bersier
- Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany
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E. K. U. Gross
- Free University Berlin, Germany; European Theoretical Spectroscopy Facility (ETSF); Max-Planck-Institut fuer Mikrostrukturphysik, Halle, Germany
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DFPT approach to the temperature dependence of electronic band energies
ORAL
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Authors
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Paul Boulanger
- University of Montreal
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Michel C\^ot\'e
- Universite de Montreal
- Deparement de Physique, Universite de Montreal
- Departement de physique, Universite de Montreal
- Universite de Montreal et regroupement quebecois sur les materiaux de pointes (RQMP)
- University of Montreal
- D\'epartement de Physique and Regroupement qu\'eb\'ecois sur les mat\'eriaux de pointe (RQMP), Universit\'e de Montr\'eal, Canada
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Xavier Gonze
- Universite Catholique de Louvain
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Functional minimization scheme for first-principles electronic structure calculations with bi-orthogonal interpolating wavelets
ORAL
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Authors
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William Garber
- Brookhaven National Lab
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Wei Ku
- Brookhaven National Laboratory
- CMPMS, Brookhaven National Lab
- Brookhaven National Lab.
- Brookhaven National Lab
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James Davenport
- Computational Science Center, Upton
- Computational Science Center, Brookhaven Nat. Lab., Upton
- Brookhaven National Lab
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Dmitri Volja
- MIT, Brookhaven National Lab
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Electron-pair-density based approach to density functional theory
ORAL
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Authors
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Markus Daene
- Oak RIdge National Laboratory
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Donald Nicholson
- ORNL
- Oak Ridge National Laboratory
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Towards the calculation of experimental spectra using linear-scaling density-functional theory
ORAL
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Authors
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Laura Ratcliff
- Imperial College London
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P.D. Haynes
- Imperial College
- Imperial College London
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Transferability of Fragments in Partition Density Functional Theory
ORAL
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Authors
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Yu Zhang
- Dept. of Chemistry, Purdue University
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Adam Wasserman
- Department of Chemistry, Purdue University
- Dept. of Chemistry, Purdue University
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Subsystem functional for confinement physics
ORAL
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Authors
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Feng Hao
- Sandia National Laboratories
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Ann Mattsson
- Sandia National Laboratories, Albuquerque, NM 87185
- Sandia National Laboratories
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Rickard Armiento
- MIT
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