Van Der Waals Interactions in Molecules, Materials, and Complex Environments I

Presentations

• A low-cost composite variant of the r2SCAN density functional approximation

  Invited

  March 15, 2021, 8:00 AM – March 15, 2021, 8:36 AM

  Presenters

  • Stefan Grimme

    • Univ Bonn

  Authors

  • Stefan Grimme

    • Univ Bonn

  • Andreas Hansen

    • Univ Bonn

  • Jan-Michael Mewes

    • Univ Bonn

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• Ab-initio approaches in surface chemistry: a new vdW meta-exchange-correlation functional

  ORAL

  March 15, 2021, 8:36 AM – March 15, 2021, 8:48 AM

  Presenters

  • Kai Trepte

    • SUNCAT, Stanford University

  Authors

  • Kai Trepte

    • SUNCAT, Stanford University

  • Johannes Voss

    • SUNCAT, Stanford University

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• Van der Waals Attraction and Pauli Repulsion: Learning New Tricks from an Old Dog

  ORAL

  March 15, 2021, 8:48 AM – March 15, 2021, 9:00 AM

  Presenters

  • Ornella Vaccarelli

    • University of Luxembourg Limpertsberg

  Authors

  • Ornella Vaccarelli

    • University of Luxembourg Limpertsberg

  • Dmitry Fedorov

    • University of Luxembourg Limpertsberg

  • Martin Stoehr

    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • University of Luxembourg Limpertsberg

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg

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• Attracting Opposites: Promiscuous Ion-π Binding in the Nucleobases

  ORAL

  March 15, 2021, 9:00 AM – March 15, 2021, 9:12 AM

  Presenters

  • Brian Ernst

    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  Authors

  • Brian Ernst

    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Robert Distasio

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

  • Andrew Sullivan

    • Cornell University

  • Ka Un Lao

    • Cornell University

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• NENCI-2020: A Large Benchmark Database of Non-Equilibrium Non-Covalent Interactions with an Emphasis on Close Contacts

  ORAL

  March 15, 2021, 9:12 AM – March 15, 2021, 9:24 AM

  Presenters

  • Zachary Sparrow

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  Authors

  • Zachary Sparrow

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Brian Ernst

    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University

  • Paul Joo

    • Cornell University

  • Ka Un Lao

    • Cornell University

  • Robert Distasio

    • Chemistry and Chemical Biology, Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University
    • Cornell University
    • Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY

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• Reaching high precision of binding energies in molecular solids using quantum chemistry methods

  ORAL

  March 15, 2021, 9:24 AM – March 15, 2021, 9:36 AM

  Presenters

  • Khanh Ngoc Pham

    • Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Czech Republic

  Authors

  • Khanh Ngoc Pham

    • Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Czech Republic

  • Jiri Klimes

    • Department of Chemical Physics and Optics, Faculty of Mathematics and Physics, Charles University, Czech Republic

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• Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111)

  ORAL

  March 15, 2021, 9:36 AM – March 15, 2021, 9:48 AM

  Presenters

  • Lukas Hörmann

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  Authors

  • Lukas Hörmann

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  • Andreas Jeindl

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

  • Oliver T. Hofmann

    • Institute of Solid State Physics, Graz University of Technology
    • Graz Univ of Technology

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• Alkane Adsorption on Pt(111): the Dispersion Interaction on Metal Surfaces

  ORAL

  March 15, 2021, 9:48 AM – March 15, 2021, 10:00 AM

  Presenters

  • Christopher Sheldon

    • Humboldt University of Berlin

  Authors

  • Christopher Sheldon

    • Humboldt University of Berlin

  • Joachim Paier

    • Humboldt University of Berlin

  • Joachim Sauer

    • Humboldt University of Berlin

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• Long-range Correlation Energy in the Interaction of Molecules with Surfaces

  ORAL

  March 15, 2021, 10:00 AM – March 15, 2021, 10:12 AM

  Presenters

  • Alina Umerbekova

    • Rutgers University, Newark

  Authors

  • Alina Umerbekova

    • Rutgers University, Newark

  • Michele Pavanello

    • Rutgers University, Newark

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• Toward Systematic Quantum Embedding of Electrons and Charged Harmonic Oscillators

  ORAL

  March 15, 2021, 10:12 AM – March 15, 2021, 10:24 AM

  Presenters

  • Matej Ditte

    • University of Luxembourg Limpertsberg

  Authors

  • Matej Ditte

    • University of Luxembourg Limpertsberg

  • Matteo Barborini

    • University of Luxembourg Limpertsberg

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg
    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • Univ Luxembourg

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• Effective screening of van der Waals interactions in continuous environments

  ORAL

  March 15, 2021, 10:24 AM – March 15, 2021, 10:36 AM

  Presenters

  • Michael Walter

    • University of Freiburg

  Authors

  • Michael Walter

    • University of Freiburg

  • Johannes Fiedler

    • University of Freiburg

  • Stefan Buhmann

    • University of Freiburg

  • Shubham Sharma

    • University of Freiburg

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• Second Quantization of Many-Body Dispersion Formalism: Towards Efficient Quantum Modeling of Million-Atom Systems in Complex Environments

  ORAL

  March 15, 2021, 10:36 AM – March 15, 2021, 10:48 AM

  Presenters

  • Matteo Gori

    • Quantum Biology Laboratory, Howard University
    • University of Luxembourg
    • University of Luxembourg Limpertsberg

  Authors

  • Matteo Gori

    • Quantum Biology Laboratory, Howard University
    • University of Luxembourg
    • University of Luxembourg Limpertsberg

  • Alexandre Tkatchenko

    • University of Luxembourg Limpertsberg
    • University of Luxembourg
    • Department of Physics and Materials Science, University of Luxembourg
    • Univ Luxembourg

  • Philip Kurian

    • Quantum Biology Laboratory, Howard University
    • Howard University

  View abstract →

• Next-generation nonlocal van der Waals density functional

  ORAL

  March 15, 2021, 10:48 AM – March 15, 2021, 11:00 AM

  Presenters

  • Timo Thonhauser

    • Department of Physics, Wake Forest University

  Authors

  • Timo Thonhauser

    • Department of Physics, Wake Forest University

  • Kristian Berland

    • REALTEK, NMBU
    • Norwegian University of Life Sciences
    • Faculty of Science and Technology, Norwegian University of Life Sciences

  • Debajit Chakraborty

    • Department of Physics, Wake Forest University

  View abstract →