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Density Functional Theory and Beyond IV

FOCUS · N01 · ID: 48259

Presentations

  • Exciton diffusion from first principles: role of crystal packing and composition

    ORAL · Invited

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    Publication: 'Signatures of Dimensionality and Symmetry in Exciton Band Structure: Consequences for Exciton Dynamics and Transport, DY Qiu, G Cohen, D Novichkova, S Refaely-Abramson, Nano Letters 21, 7644-7650 (2021)

    Presenters

    • Sivan Refaely-Abramson

      Weizmann Institute of Science

    Authors

    • Sivan Refaely-Abramson

      Weizmann Institute of Science

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  • An optimal tuning perspective of range-separated double-hybrid functionals

    ORAL

    –

    Presenters

    • Michal Hartstein

      Weizmann Institute of Science

    Authors

    • Michal Hartstein

      Weizmann Institute of Science

    • Georgia Prokopiou

      Weizmann Institute of Science

    • Niranjan Govind

      Pacific Northwest National Laboratory

    • Leeor Kronik

      Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

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  • Range-Separated Hybrid Functional Pseudopotentials

    ORAL

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    Presenters

    • Georgia Prokopiou

      Weizmann Institute of Science

    Authors

    • Georgia Prokopiou

      Weizmann Institute of Science

    • Yang Yang

      Cornell University

    • Tian Qiu

      University of Pennsylvania

    • Aaron M Schankler

      University of Pennsylvania

    • Andrew M Rappe

      University of Pennsylvania

    • Leeor Kronik

      Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

    • Robert A Distasio

      Cornell University

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  • Range-separated van der Waals density functional hybrids

    ORAL

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    Publication: 1. Vivekanand Shukla, Yang Jiao, Carl M Frostenson and Per Hyldgaard, J. Phys.: Condens. Matter, https://doi.org/10.1088 /1361-648X/ac2ad2 (2021)<br>2. Per Hyldgaard, Yang Jiao and Vivekanand Shukla, J. Phys.: Condens. Matter 32 393001 (2020)

    Presenters

    • Vivekanand Shukla

      Chalmers Univ of Tech

    Authors

    • Vivekanand Shukla

      Chalmers Univ of Tech

    • Yang Jiao

      Chalmers University of Technology

    • Carl M Frostenson

      Chalmers University of Technology, chalmers

    • Per Hyldgaard

      Chalmers Univ of Tech

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  • Band Gap Problem Caused by Widespread Errors in Calculations and not by Density Functional Theory (DFT)

    ORAL

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    Presenters

    • Diola Bagayoko

      Southern University and A&M College

    Authors

    • Yuriy Malozovsky

      Southern University and A&M College, Department of Mathematics and Physics, Southern University and A&M College, Baton Rouge, LA 70813, USA

    • Diola Bagayoko

      Southern University and A&M College

    • Yacouba I Diakite

      Department of Physics, Center of Calculation, Modeling and Simulation (CCMS), College of Sciences and Techniques (CST) Technologies of Bamako (USTTB), Bamako, Mali, University of Sciences, Techniques, and Technologies of Bamako (USTTB), Bamako, Mali

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  • Quasiparticle band structures of halide double perovskites using Wannier-localized optimally tuned screened range separated hybrid functionals

    ORAL

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    Presenters

    • Francisca Sagredo

      Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

    Authors

    • Francisca Sagredo

      Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

    • Stephen E Gant

      University of California, Berkeley, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

    • Guy Ohad

      Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel, Weizmann Institute for Science

    • Jonah B Haber

      University of California, Berkeley, University of California, Berkeley; Lawrence Berkeley National Laboratory, Department of Physics, University of California, Berkeley, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

    • Marina R Filip

      University of Oxford, Department of Physics, University of Oxford, Oxford OX1 3PJ, United Kingdom.

    • Leeor Kronik

      Weizmann Institute of Science, Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel

    • Jeffrey B Neaton

      Lawrence Berkeley National Laboratory, University of California, Berkeley; Lawrence Berkeley National Laboratory; Kavli Energy NanoSciences Institute at Berkeley, Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley, Department of Physics, University of California, Berkeley, CA 94720; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720; Kavli Energy Nano

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  • Accurate non-covalent interactions from models for the Møller-Plesset adiabatic connection

    ORAL

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    Publication: [1] Vuckovic S, Fabiano E, Gori-Giorgi P, Burke K. MAP: an MP2 accuracy predictor for weak interactions from adiabatic connection theory. Journal of chemical theory and computation. 2020 May 7;16(7):4141-9.<br>[2] Vuckovic S, Gori-Giorgi P, Della Sala F, Fabiano E. Restoring size consistency of approximate functionals constructed from the adiabatic connection. The journal of physical chemistry letters. 2018 May 22;9(11):3137-42.<br>[3] Seidl M, Giarrusso S, Vuckovic S, Fabiano E, Gori-Giorgi P. Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory. The Journal of chemical physics. 2018 Dec 28;149(24):241101.<br>[4] Daas TJ, Grossi J, Vuckovic S, Musslimani ZH, Kooi DP, Seidl M, Giesbertz KJ, Gori-Giorgi P. Large coupling-strength expansion of the Møller–Plesset adiabatic connection: From paradigmatic cases to variational expressions for the leading terms. The Journal of Chemical Physics. 2020 Dec 7;153(21):214112.<br>[5] Daas TJ, Fabiano E, Della Sala F, Gori-Giorgi P, Vuckovic S. Noncovalent Interactions from Models for the Møller–Plesset Adiabatic Connection. The journal of physical chemistry letters. 2021 May 18;12:4867-75.

    Presenters

    • Stefan Vuckovic

      Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni,Campus Unisalento, 73100 Lecce, Italy, Univ des Saarlandes

    Authors

    • Stefan Vuckovic

      Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni,Campus Unisalento, 73100 Lecce, Italy, Univ des Saarlandes

    • Timothy J Daas

      Vrije Universiteit Amsterdam

    • Eduardo Fabiano

      Institute for Microelectronics and Microsystems (CNR-IMM), 73100 Lecce, Italy; Center for Biomolecular Nanotechnologies, Istituto Italiano di Tecnologia, 73010 Arnesano, LE, I

    • Fabio Della Sala

      Institute for Microelectronics and Microsystems (CNR-IMM), 73100 Lecce, Italy; Center for Biomolecular Nanotechnologies, Istituto Italiano di Tecnologia, 73010 Arnesano, LE, I

    • Paola Gori-Giorgi

      Department of Chemistry & Pharmaceutical Sciences and Amsterdam Institute of Molecular and Life Sciences (AIMMS), Faculty of Science, Vrije Universiteit, 1081HV Amsterdam, The

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