Focus Session: DFT IV: Ground-State DFT: New Directions
FOCUS · L35 ·
Presentations
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Progress in fractional perspectives of density functional theory
COFFEE_KLATCH · Invited
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Authors
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Weitao Yang
- Duke University
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Generalized-gradient approximations with non-vanishing exchange-correlation magnetic torque
ORAL
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Authors
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Giovanni Scalmani
- Gaussian, Inc.
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Stefano Pittalis
- Department of Physics and Astronomy, University of Missouri-Columbia
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Michael J. Frisch
- Gaussian, Inc.
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Giovanni Vignale
- Department of Physics and Astronomy, University of Missouri-Columbia
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New gradient functional for SDFT derived from spin spirals in the uniform electron gas
ORAL
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Authors
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F.G. Eich
- Max Planck Institute of Microstructure Physics, Halle, Germany
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E.K.U. Gross
- Max Planck Institute of Microstructure Physics, Halle, Germany
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Tuning the correlation energy in second-order M{\o}ller-Plesset perturbation theory with an effective electron-electron interaction potential
ORAL
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Authors
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Tim Kowalczyk
- Massachusetts Institute of Technology
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Troy Van Voorhis
- Massachusetts Institute of Technology
- MIT Department of Chemistry
- Department of Chemistry, Massachusetts Institute of Technology
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Toward Improved Semilocal and Nonlocal Density Functionals for Atoms, Molecules, and Solids
COFFEE_KLATCH · Invited
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Authors
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John Perdew
- Department of Physics and Engineering Physics, Tulane University
- Tulane University
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Energy expressions for model exchange potentials: Beyond the Levy--Perdew virial relation
ORAL
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Authors
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Alex P. Gaiduk
- University of Western Ontario
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Viktor N. Staroverov
- Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada
- University of Western Ontario
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Laplacian-based models for the exchange energy
ORAL
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Authors
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A.C. Cancio
- Ball State University
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Christopher E. Wagner
- University of Florida
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Shaun Wood
- Ball State University
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A non-empirical improvement of PBE and its hybrid PBE0
ORAL
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Authors
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Alberto Vela
- Departamento de Qu\'imica, Cinvestav
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Jorge M. del Campo
- Departamento de F\'isica y Qu\'imica Te\'orica, UNAM
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Jos\'e L. G\'azquez
- Departamento de Qu\'imica, UAM-Iztapalapa
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S.B. Trickey
- QTP, Physics and Chemistry, U. Florida
- Department of Physics, University of Florida
- Quantum Theory Project, Physics \& Chemistry, U. Florida
- University of Florida
- Quantum Theory Project, Physics Dept. U. Florida
- Quantum Theory Project, University of Florida
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Effect of the orbital-overlap dependence on Meta Generalized Gradient Approximation
ORAL
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Authors
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Jianwei Sun
- Department of Physics and Engineering Physics, Tulane University
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John Perdew
- Department of Physics and Engineering Physics, Tulane University
- Tulane University
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Bing Xiao
- Department of Physics and Engineering Physics, Tulane University
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Adrienn Ruzsinszky
- Department of Physics and Engineering Physics, Tulane University
- Tulane University
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The derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
ORAL
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Authors
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Xavier Andrade
- Harvard University Department of Chemistry and Chemical Biology
- Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA
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Al\'an Aspuru-Guzik
- Harvard University
- Department of Chemistry and Chemical Biology, Harvard University
- Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, Massachusetts 02138, USA
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Multi-Scale Approach to Simulations of Kelvin Probe Force Microscopy
ORAL
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Authors
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Ali Sadeghi
- University of Basel
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Alireza Ghasemi
- University of Basel
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Stefan Goedecker
- University of Basel
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Alexis Baratoff
- University of Basel
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Thilo Glatzel
- University of Basel
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Ernst Meyer
- University of Basel
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