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First-Principles Simulations of Excited-State Phenomena: Applications

FOCUS · Q59 · ID: 1067944

Presentations

  • Effects of strong electron-electron correlations and memory in materials and time-dependent density-functional theory: recent progress and challenges

    ORAL · Invited

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    Publication: 1. S.R. Acharya, V. Turkowski, G.?P. Zhang, and T.S. Rahman, Phys. Rev. Lett. 125, 017202 (2020).<br>2. J. M. Galicia-Hernandez, V. Turkowski, G. Hernandez-Cocoletzi and T.S. Rahman, J. Phys.: Condens. Matter 32, 20LT01 (2020).

    Presenters

    • Volodymyr Turkowski

      University of Central Florida, Department of Physics, University of Central Florida

    Authors

    • Volodymyr Turkowski

      University of Central Florida, Department of Physics, University of Central Florida

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  • Photoexcitations and optical response of carrier-doped monolayer transition metal dichalcogenides and heterostructures from first principles

    ORAL

    –

    Presenters

    • Aurelie Champagne

      Lawrence Berkeley National Laboratory

    Authors

    • Aurelie Champagne

      Lawrence Berkeley National Laboratory

    • Jonah B Haber

      University of California, Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

    • Supavit Pokawanvit

      Stanford University

    • Olugbenga M Adeniran

      Wayne State University

    • Zhenfei Liu

      Wayne State University

    • Diana Y Qiu

      Yale University

    • Felipe H da Jornada

      Stanford University, Stanford

    • Jeffrey B Neaton

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

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  • Giant bulk photovoltaic effect driven by the wall-to-wall charge shift in WS2 nanotubes

    ORAL

    –

    Publication: Kim, B., Park, N., Kim, J., Giant bulk photovoltaic effect driven by the wall-to-wall charge shift in WS2 nanotubes. Nat. Commun. 13, 3237 (2022)

    Presenters

    • Bumseop Kim

      Ulsan National Institute of Science and Technology

    Authors

    • Bumseop Kim

      Ulsan National Institute of Science and Technology

    • Noejung Park

      Ulsan National Institute of Science and Technology

    • Jeongwoo Kim

      Incheon National University

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  • Transferability of Screened Range-Separated Hybrid Functionals for Layered Materials

    ORAL

    –

    Presenters

    • Maria Camarasa Gomez

      Weizmann Institute of Science

    Authors

    • Maria Camarasa Gomez

      Weizmann Institute of Science

    • Ashwin Ramasubramaniam

      University of Massachusetts Amherst

    • Jeffrey B Neaton

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

    • Leeor Kronik

      Weizmann Institute of Science

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  • Accurate band gaps and optical spectra of halides and oxides from a non-empirical, localization based optimal tuning of a screened range-separated hybrid functional

    ORAL

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    Publication: G. Ohad et al., Phys. Rev. Mater., 6(10), 104606 (2022).

    Presenters

    • Guy Ohad

      Weizmann Institute of Science

    Authors

    • Guy Ohad

      Weizmann Institute of Science

    • Stephen E Gant

      University of California, Berkeley

    • Dahvyd Wing

      Weizmann Institute of Science

    • Jonah B Haber

      University of California, Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory

    • Maria Camarasa Gomez

      Weizmann Institute of Science

    • Ayala V Cohen

      Weizmann Institute of Science

    • Francisca Sagredo

      University of California, Berkeley, Lawrence Berkeley National Laboratory

    • Ashwin Ramasubramaniam

      University of Massachusetts Amherst

    • Marina R Filip

      University of Oxford

    • Jeffrey B Neaton

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

    • Leeor Kronik

      Weizmann Institute of Science

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  • Photoluminescence and DFT simulation of conductivity of the p-type doped and charge-injected cis-polyacetylene of Cis-Polyacetylene Semiconductor Material

    ORAL

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    Publication: (1) Keya, K. N.; Jabed, M. A.; Xia, W.; Kilin, D. Photoluminescence of Cis-Polyacetylene Semiconductor Material. Appl. Sci. (Basel) 2022, 12 (6), 2830. <br>(2) Keya, K. N.; Xia, W.; Kilin, D. DFT Simulation of Conductivity of the P-Type Doped and Charge-Injected Cis-Polyacetylene. Mol. Phys. 2022.

    Presenters

    • KAMRUN NAHAR KEYA

      North Dakota State University

    Authors

    • KAMRUN NAHAR KEYA

      North Dakota State University

    • Wenjie Xia

      North Dakota State University

    • Dmitri Kilin

      North Dakota State University

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  • Effect of Polaron Formation on Carrier Transport Properties of Transition Metal Oxides

    ORAL

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    Publication: [1] "The Critical Role of Synthesis Conditions on Small Polaron Carrier Concentrations in Hematite—A First-Principles Study", Tyler J. Smart, Mingpeng Chen, Andrew C. Grieder, Valentin Urena Baltazar, Frank Bridges, Yat Li, and Yuan Ping* , Journal of Applied Physics 130, 245705 (2021)<br><br>[2] "The Impacts of Dopants on the Small Polaron Carrier Mobility and Conductivity in Hematite - The Role of Disorder", Mingpeng Chen, Andrew C. Grieder, Tyler J. Smart, Kiley Mayford, Samuel NcNair, Anica Pinongcos, Samuel Eisenberg, Frank Bridges, Yat Li and Yuan Ping*, under review (2022)

    Presenters

    • Andrew Grieder

      University of California Santa Cruz

    Authors

    • Andrew Grieder

      University of California Santa Cruz

    • Mingpeng Chen

      University of California Santa Cruz

    • Tyler J Smart

      University of California, Santa Cruz

    • Kiley Mayford

      University of Califronia Santa Cruz

    • Samuel Mcnair

      University of Califronia Santa Cruz, University of California, Santa Cruz

    • Anica Pinongcos

      University of Califronia Santa Cruz

    • Sam Eisenberg

      University of Califronia Santa Cruz

    • Frank G Bridges

      University of California, Santa Cruz

    • Yat Li

      University of Califronia Santa Cruz

    • Yuan Ping

      UC Santa Cruz, University of California, Santa Cruz

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  • Towards accurate excitation energies in supramolecular systems: combining T-CDFT and fragments in the BigDFT code

    ORAL

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    Publication: Transition-based Constrained DFT for the robust and reliable treatment of excitations in molecular systems, M Stella, K Thapa, L Genovese and LE Ratcliff, J. Chem. Theory Comput. 2022, 18, 5, 3027–3038.

    Presenters

    • Martina Stella

      The Abdus Salam International Centre for Theoretical Physics

    Authors

    • Martina Stella

      The Abdus Salam International Centre for Theoretical Physics

    • Luigi Genovese

      CEA Grenoble

    • William Dawson

      RIKEN Adv Inst for Computational Science

    • Laura Ratcliff

      University of Bristol

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