Focus Session: New Frontiers in Electronic Structure Theory II
FOCUS · J28 ·
Presentations
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Semi-empirical density functionals
COFFEE_KLATCH · Invited
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Authors
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Martin Head-Gordon
- Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley Lab
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Van der Waals forces in solids: Challenges for density functionals
ORAL
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Authors
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Guo-Xu Zhang
- Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin, Germany
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Alexandre Tkatchenko
- Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin, Germany
- Fritz-Haber-Institut, Berlin
- Fritz-Haber-Institute, Max-Planck Society
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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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A first-principles study of weakly bound molecules using exact exchange and the Random Phase Approximation
ORAL
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Authors
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Huy Viet Nguyen
- University of California, Davis
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Giulia Galli
- Dept. of Chemistry and Dept. of Physics, UC Davis
- Department of Chemistry and Department of Physics, University of California Davis
- Dept of Chemistry \& Dept Physics, UC Davis
- Department of Chemistry and Department of Physics, UC Davis, USA
- Department of Chemistry and Department of Physics, University of California, Davis
- UC Davis
- Department of Chemistry, University of California, Davis, USA
- University of California, Davis
- Department of Chemistry and Department of Physics, University of California, Davis, CA, 95616
- Department of Chemistry and Department of Physics, University of California, Davis, CA 95616
- Chemistry Department and Physics Department UC Davis, Davis CA
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Spectrum slicing methods to solve the Kohn-Sham problem
ORAL
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Authors
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Grady Schofield
- University of Texas at Austin
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James Chelikowsky
- University of Texas, Austin
- University of Texas at Austin
- The University of Texas at Austin
- University of Texas
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Van der Waals Interactions in Density Functional Theory: Intermolecular Complexes
ORAL
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Authors
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Felix Kannemann
- Dalhousie University
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Axel Becke
- Dalhousie University
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Chemical accuracy for the van der Waals density functional
ORAL
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Authors
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Jiri Klimes
- London Centre for Nanotechnology and Department of Chemistry, University College London
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David R. Bowler
- London Centre for Nanotechnology and Department of Physics and Astronomy, University College London
- University College London, UK
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Angelos Michaelides
- London Centre for Nanotechnology and Department of Chemistry, University College London
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Two-electron Reduced-Density-Matrix Mechanics: With Application to Many-electron Atoms and Molecules
COFFEE_KLATCH · Invited
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Authors
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David Mazziotti
- University of Chicago
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First principles EPR spectra of organic transition metal complexes
ORAL
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Authors
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Davide Ceresoli
- Massachusetts Institute of Technology
- Department of Materials Science and Engineering, MIT
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Elise Li
- Massachusetts Institute of Technology
- MIT
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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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Hartree-Fock and Kohn-Sham method for open systems
ORAL
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Authors
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Yongxi Zhou
- University of Montreal
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Matthias Ernzerhof
- University of Montreal
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A Converse Approach to NMR Chemical Shifts for Norm-Conserving Pseudopotentials
ORAL
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Authors
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Graham Lopez
- Wake Forest University
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Davide Ceresoli
- Massachusetts Institute of Technology
- Department of Materials Science and Engineering, MIT
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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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Timo Thonhauser
- Wake Forest University
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Beyond a single solvated electron: Hybrid quantum Monte Carlo and molecular mechanics approach
ORAL
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Authors
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Dmitry Zubarev
- UC Berkeley, Department of Chemistry
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Gary Clark
- UC Berkeley, Department of Bioengineering
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Teresa Head-Gordon
- UC Berkeley, Department of Bioengineering
- University of California, Berkeley
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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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