First-Principles Simulations of Excited-State Phenomena: Applications

FOCUS · Q59 · ID: 1067944

Presentations

  • ORAL · Invited

    –

    Publication: 1. S.R. Acharya, V. Turkowski, G.?P. Zhang, and T.S. Rahman, Phys. Rev. Lett. 125, 017202 (2020).
    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

    View abstract →

  • 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

    View abstract →

  • 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

    View abstract →

  • 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

    View abstract →

  • ORAL

    –

    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

    View abstract →

  • ORAL

    –

    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.
    (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

    View abstract →

  • ORAL

    –

    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)

    [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

    View abstract →

  • ORAL

    –

    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

    View abstract →