Density Functional Theory II
ORAL · T23 ·
Presentations
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Particle Number and Probability Density Functional Theory, and A-representability
ORAL
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Authors
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Viraht Sahni
- Brooklyn College, CUNY
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Xiaoyin Pan
- Ningbo University, China
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Improved Constraint-based GGA Functionals in Extended Systems and Molecules
ORAL
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Authors
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Sam Trickey
- QTP and Dept. Physics, Univ. Florida
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A. Vela
- Quimica, Cinvestav, Mexico City Mexico
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Juan Pacheco Kato
- Quimica, Univ. Guanajuato, Mexico
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The role of vdW interactions for the cohesive properties of the coinage metals
ORAL
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Authors
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Lorenz Romaner
- Chair of Atomistic Modelling and Design of Materials, University of Leoben, A-8700 Leoben, Austria.
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Matthias Scheffler
- Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin, Germany
- Fritz-Haber-Institut, Berlin
- Fritz-Haber-Institut der MPG, 14195 Berlin, Germany
- Fritz-Haber-Institut der MPG, Berlin, Germany
- Fritz-Haber-Institut der MPG, Berlin
- Materials Department, UC Santa Barbara
- Fritz Haber Institute of Max Planck Society
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Claudia Ambrosch-Draxl
- Chair of Atomistic Modelling and Design of Materials, University of Leoben, A-8700 Leoben, Austria.
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Efficient band gap estimation for solids from DFT
ORAL
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Authors
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Maria Chan
- Massachusetts Institute of Technology
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Gerbrand Ceder
- Massachusetts Institute of Technology
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A Scalable Implementation of Van der Waals Density Functionals
ORAL
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Authors
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Jun Wu
- University of California Davis
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Francois Gygi
- Department of Applied Science and Department of Computer Science, University of California Davis
- University of California Davis
- Dept. Applied Science \& Dept. Computer Science, UC Davis
- UC Davis
- Dept. of Applied Science and Dept. of Computer Science, UC Davis
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Total energy performance of non-Koopmans functionals
ORAL
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Authors
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Andrea Ferretti
- DMSE, Massachusetts Institute of Technology
- MIT
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Ismaila Dabo
- University Paris Est
- Paris-Est University
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Yanli Li
- University Paris Est
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Matteo Cococcioni
- Department of Chemical Engineering and Materials Science, University of Minnesota
- CEMS, University of Minnesota
- University of Minnesota
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Nicola Marzari
- MIT
- Massachusetts Institute of Technology
- DMSE, Massachusetts Institute of Technology
- Department of Materials Science and Engineering, MIT
- DMSE MIT
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Universal extension to the Becke-Johnson exchange potential
ORAL
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Authors
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Esa Rasanen
- Nanoscience Center, Department of Physics, University of Jyvaskyla, Finland
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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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Cesar Proetto
- Institut fur Theoretische Physik, Freie Universitat Berlin, Germany
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Self-interaction-free nonlocal correlation energy functional associated with a Jastrow function
ORAL
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Authors
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Naoto Umezawa
- National Institute for Materials Science
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Brian Austin
- University of California, Berkeley and Lawrence Berkeley National Laboratory
- Department of Chemistry, University of California, Berkeley, California
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William Lester
- University of California, Berkeley and Lawrence Berkeley National Laboratory
- Department of Chemistry, University of California, Berkeley and Chemical Sciences Division, Lawrence Berkeley National Laboratory
- UC Berkeley, Department of Chemistry
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New expressions for the correlation energy functional within the GW-RPA approximation
ORAL
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Authors
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Sohrab Ismail-Beigi
- Department of Physics and Applied Physics, Yale University
- Yale University
- Center for Research on Interface Structure and Phenomena and Department of Applied Physics, Yale University, New Haven, CT
- Center for Research on Interface Structures and Phenomena, Yale University
- Department of Applied Physics, Yale University
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Extended LDA+U+V approach for covalent systems
ORAL
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Authors
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Matteo Cococcioni
- Department of Chemical Engineering and Materials Science, University of Minnesota
- CEMS, University of Minnesota
- University of Minnesota
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Vivaldo Leiria Campo
- Universidade Federal de Sao Carlos, Brazil
- Departamento de Fisica, Universidade Federal de Sao Carlos, Sao Carlos, Brazil
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Locating Low-Energy Solutions within DFT+U
ORAL
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Authors
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Bryce Meredig
- Northwestern University
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Alexander Thompson
- Northwestern University
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Chris Wolverton
- Northwestern University
- Dept of Materials Science and Engineering, Northwestern University
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Defect levels of the O vacancy in ZnO in DFT, hybrid-DFT, and GW
ORAL
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Authors
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Stephan Lany
- National Renewable Energy Laboratory
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Alex Zunger
- National Renewable Energy Laboratory
- National Renewable Energy Laboratory, Golden CO
- NREL, Golden, CO
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Periodic image errors in the electronic hyperpolarizabilities
ORAL
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Authors
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Y. Takimoto
- ISSP, the University of Tokyo
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M. Otani
- AIST Tsukuba
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O. Sugino
- ISSP, the University of Tokyo
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Hybrid Density Functional Calculations of Redox Potentials of Transition Metal Compounds
ORAL
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Authors
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Rickard Armiento
- Massachusetts Institute of Technology
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Vincent Chevrier
- Massachusetts Institute of Technology
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Shyue Ping Ong
- Massachusetts Institute of Technology
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Gerbrand Ceder
- Massachusetts Institute of Technology
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Water splitting for energy storage: first principles insights into the reaction mechanism of Ru-based homogeneous catalysts
ORAL
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Authors
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Simone Piccinin
- CRN-INFM DEMOCRITOS, Trieste (Italy)
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Stefano Fabris
- CNR DEMOCRITOS and SISSA, Trieste, Italy
- CNR-INFM DEMOCRITOS, Trieste (Italy)
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Continuum mechanics for quantum many-body systems
ORAL
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Authors
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Giovanni Vignale
- Department of Physics and Astronomy, University of Missouri,Columbia
- University of Missouri-Columbia
- University of Missouri
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Jianmin Tao
- Los Alamos National Laboratory
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Xianlong Gao
- Zhejiang Normal University
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Ilya Tokatly
- Universidad del Pais Vasco
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