Advances in Density Functional Theory II
FOCUS · B31 ·
Presentations
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Self-Interaction Corrected Density Functional Approximations with Unitary Invariance: Applications to Molecules
COFFEE_KLATCH · Invited
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Authors
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Mark Pederson
- Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA
- Department of Chemistry, Johns Hopkins University
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Fermi-orbitals for improved electronic structure calculations on coordination complexes.
ORAL
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Authors
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Der-you Kao
- Department of Mechanical and Aerospace Engineering, The George Washington University
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Mark Pederson
- Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA
- Department of Chemistry, Johns Hopkins University
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James D. Lee
- Department of Mechanical and Aerospace Engineering, The George Washington University
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Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
ORAL
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Authors
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Torsten Hahn
- Institute for Theoretical Physics, TU Freiberg, 09599 Freiberg, Germany
- Institute for Theoretical Physics, TU Freiberg, Germany
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Simon Liebing
- Institute for Theoretical Physics, TU Freiberg, 09599 Freiberg, Germany
- Institute for Theoretical Physics, TU Freiberg, Germany
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Jens Kortus
- Institute for Theoretical Physics, TU Freiberg, Germany
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Mark Pederson
- Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA
- Department of Chemistry, Johns Hopkins University
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Magnetic Exchange Couplings in Transition Metal Complexes from DFT
ORAL
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Authors
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Juan Peralta
- Department of Physics, Central Michigan University, Mount Pleasant, MI, 48859
- Dept of Physics and Sci of Adv. Mat. Program, Central Michigan Univ
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Local spin analyses using density functional theory
ORAL
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Authors
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Bayileyegn Abate
- Central Michigan University
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Juan Peralta
- Department of Physics and Science of Advanced Materials, Central Michigan University, Mount Pleasant, MI, 48859, USA
- Central Michigan University
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The Lieb-Oxfourd bound and the exchange-correlation kernel from the strictly-correlated electrons functional
COFFEE_KLATCH · Invited
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Authors
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Paola Gori-Giorgi
- VU University Amsterdam
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Exchange-correlation functionals from a local interpolation along the adiabatic connection
ORAL
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Authors
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Stefan Vuckovic
- VU University Amsterdam
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Tom Irons
- Nottingham University
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Andrew Teale
- Nottingham University
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Andreas Savin
- UMPC Paris
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Paola Gori-Giorgi
- VU University Amsterdam
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The exact density functional for two electrons in one dimension
ORAL
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Authors
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Aron Cohen
- University of Cambridge
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Paula Mori-Sanchez
- Universidad Autonoma de Madrid
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Landscape of the exact energy functional for a simplified universe
ORAL
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Authors
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Paula Mori-Sanchez
- Universidad Autonoma de Madrid
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Aron Cohen
- University of Cambridge
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Spontaneous charge carrier localization in extended one-dimensional systems
ORAL
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Authors
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Vojt\v{e}ch Vl\v{c}ek
- Hebrew University of Jerusalem, Israel
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Helen Eisenberg
- Hebrew University of Jerusalem, Israel
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Gerd Steinle-Neumann
- Bayerisches Geoinstitut, Universit\"{a}t Bayreuth, Germany
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Roi Baer
- Hebrew University of Jerusalem, Israel
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Self-consistent calculation of Hubbard U parameters within linear-scaling DFT
ORAL
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Authors
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Glenn Moynihan
- School of Physics, CRANN and AMBER, Trinity College Dublin
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Gilberto Teobaldi
- Stephenson Institute, University of Liverpool
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David D. O'Regan
- Trinity College Dublin
- School of Physics, CRANN and AMBER, Trinity College Dublin
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