Focus Session: New Frontiers in Electronic Structure Theory I
FOCUS · H28 ·
Presentations
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DFT and beyond: A discussion of exact exchange plus local- and nonlocal-density approximations to the correlation functional
COFFEE_KLATCH · Invited
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Authors
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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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Accurate binding energies in transition-metal molecules using a position-dependent GGA+U(R) approach
ORAL
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Authors
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Heather Kulik
- MIT, Cambridge, MA
- DMSE 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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Self-consistent Meta-GGA for Solids, with Application to the CO Adsorption Puzzle
ORAL
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Authors
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Jianwei Sun
- Physics Department, Tulane University
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John Perdew
- Department of Physics, Tulane University, New Orleans, LA 70118
- Physics Department, Tulane University
- Tulane University
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Martijn Marsman
- Computational Materials Physics, University of Wien
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Georg Kresse
- Computational Materials Physics, University of Wien
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Evaluation of density functionals using valence and core excited spectra of Ni(II) tetrahlides
ORAL
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Authors
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Matt Queen
- Montana State University, Bozeman, MT
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Harlan Byker
- Pleotint, LLC
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Robert Szilagyi
- Montana State University, Bozeman, MT
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Linear-scaling and projector self-consistent DFT+U for electronic correlations in large systems
ORAL
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Authors
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David D. O'Regan
- Cavendish Laboratory, University of Cambridge
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Mike C. Payne
- Cavendish Laboratory, University of Cambridge
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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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Time-dependent density-matrix functional theory formalism to study biexcitonic phenomena in bulk systems and nanostructures
ORAL
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Authors
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Volodymyr Turkowski
- Department of Physics and NSTC, University of Central Florida
- Department of Physics and NSTC, University of Central Florida, Orlando, FL 32816
- Department of Physics and NanoScience Technology Center, University of Central Florida, Orlando, Florida 32816, USA
- Dept. of Physics and NSTC, University of Central Florida, Orlando FL 32816
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Talat S. Rahman
- Department of Physics and NSTC, University of Central Florida
- Department of Physics and NSTC, University of Central Florida, Orlando, FL 32816
- University of Central Florida
- Dept. of Physics and NSTC, University of Central Florida, Orlando, FL 32816
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Carsten A. Ullrich
- University of Missouri - Columbia
- Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211, USA
- Department of Physics and Astronomy, University of Missouri, Columbia, MO 65211
- Dept. of Physics and Astronomy, University of Missouri, Columbia, MO 65211
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Michael N. Leuenberger
- University of Central Florida
- NanoScience Technology Center and Department of Physics, University of Central Florida
- Dept. of Physics and NSTC, University of Central Florida, Orlando, FL 32816
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Meta-generalized gradient approximations: What they can and cannot do for you
COFFEE_KLATCH · Invited
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Authors
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John Perdew
- Department of Physics, Tulane University, New Orleans, LA 70118
- Physics Department, Tulane University
- Tulane University
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Acceleration of the transcorrelated method for solids
ORAL
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Authors
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Keitaro Sodeyama
- Post doctoral researcher
- University of Tokyo
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Masayuki Ochi
- University of Tokyo
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Rei Sakuma
- Chiba University
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Shinji Tsuneyuki
- University of Tokyo
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Dispersion Interactions in Molecular Assemblies from First-Principles Calculations
ORAL
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Authors
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Yan Li
- Dept. of Chemistry UC Davis
- Department of Chemistry, University of California, Davis, USA
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Deyu Lu
- Department of Chemistry, University of California, Davis
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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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Two and three-body interatomic dispersion energy contributions to binding in molecules and solids
ORAL
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Authors
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Anatole von Lilienfeld
- Sandia National Laboratories
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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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Excited-state properties of organic photovoltaic materials from a many-body Lanczos-GW approach and time-dependent density functional theory
ORAL
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Authors
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Xiaofeng Qian
- Department of Materials Science and Engineering, MIT
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Paolo Umari
- CNR-INFM Democritos, Trieste, Italy
- Theory at Elettra Group, CNR-INFM Democritos, Basovizza (Trieste), Italy
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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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