First Principles Modeling of Excited-State Phenomena in Materials: GW-BSE Methodology

FOCUS · Q59 · ID: 2155726

Presentations

  • ORAL

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    Presenters

    • Sampreeti Bhattacharya

      • University of North Carolina at Chapel Hill

    Authors

    • Sampreeti Bhattacharya

      • University of North Carolina at Chapel Hill

    • Jianhang Xu

      • University of North Carolina at Chapel Hill

    • Ruiyi Zhou

      • University of North Carolina at Chapel Hill

    • Yosuke Kanai

      • University of North Carolina at Chapel Hill
      • University of North Carolina at Chapel H

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  • ORAL

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    Publication: 1. Frequency dependence in GW made simple using a multipole approximation, D. A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, and A. Ferretti, Phys. Rev. B 104, 115157 (2021).
    2. Efficient full frequency GW for metals using a multipole approach for the dielectric screening, D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso, Phys. Rev. B 107, 155130 (2023).
    3. Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential, A. Guandalini, P. D'Amico, A. Ferretti, and D. Varsano, npj Computational Materials 9, 44 (2023).
    4. Efficient GW calculations via the interpolation of the screened interaction in momentum and frequency space: The case of graphene, Alberto Guandalini, Dario A. Leon, Pino D'Amico, Claudia Cardoso, Andrea Ferretti, Massimo Rontani, Daniele Varsano, arXiv:2304.10810 (2023)

    Presenters

    • Claudia Cardoso

      • CNR Institute for Nanoscience

    Authors

    • Claudia Cardoso

      • CNR Institute for Nanoscience

    • Alberto Guandalini

      • Dipartimento di Fisica, Università di Roma La Sapienza

    • Dario A Leon

      • Department of Mechanical Engineering and Technology Management, Norwegian University of Life Sciences

    • Giacomo Sesti

      • CNR Institute for Nanoscience

    • Pino D'Amico

      • CNR Institute for Nanoscience

    • Massimo Rontani

      • CNR-NANO, Modena
      • CNR Institute for Nanoscience

    • Elisa Molinari

      • CNR Institute for Nanoscience

    • Andrea Ferretti

      • CNR, Istituto Nanoscienze

    • Daniele Varsano

      • CNR-NANO, Modena
      • CNR Institute for Nanoscience

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  • ORAL

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    Publication: 1. Journal of Chemical Theory and Computation 18 (2022): 4690--4707
    2. Modelling and Simulation in Materials Science and Engineering 31 (2023): 063301
    3. arXiv:2309.03513 [cond-mat.mtrl-sci]

    Presenters

    • Victor Yu

      • Argonne National Laboratory

    Authors

    • Victor Yu

      • Argonne National Laboratory

    • Yu Jin

      • University of Chicago

    • Giulia Galli

      • University of Chicago

    • Marco Govoni

      • Argonne National Laboratory
      • University of Modena and Reggio Emilia

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  • ORAL

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    Publication: [1] K.-H. Liou, C. Yang, and J. R. Chelikowsky, Scalable Implementation of Polynomial Filtering for Density Functional Theory Calculation in PARSEC, Computer Physics Communications 254, 107330 (2020).
    [2] K.-H. Liou, A. Biller, L. Kronik, and J. R. Chelikowsky, Space-Filling Curves for Real-Space Electronic Structure Calculations, J. Chem. Theory Comput. 17, 4039 (2021).
    [3] V. Gavini et al., Roadmap on Electronic Structure Codes in the Exascale Era, Modelling Simul. Mater. Sci. Eng. 31, 063301 (2023).
    [4] M. Dogan, K.-H. Liou, and J. R. Chelikowsky, Solving the Electronic Structure Problem for over 100 000 Atoms in Real Space, Phys. Rev. Mater. 7, L063001 (2023).
    [5] M. Dogan, K.-H. Liou, and J. R. Chelikowsky, Real-Space Solution to the Electronic Structure Problem for Nearly a Million Electrons, Journal of Chemical Physics 158, 244114 (2023).

    Presenters

    • James R Chelikowsky

      • University of Texas at Austin

    Authors

    • James R Chelikowsky

      • University of Texas at Austin

    • Mehmet Dogan

      • University of Texas at Austin

    • Kai-Hsin Liou

      • University of Texas at Austin

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  • ORAL

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    Publication: Weiwei Gao, Zhao Tang, Jijun Zhao, and James R. Chelikowsky, Lanczos algorithm for full-frequency GW calculations in real space, in preparation.

    Presenters

    • Zhao Tang

      • The University of Texas at Austin

    Authors

    • Zhao Tang

      • The University of Texas at Austin

    • Weiwei Gao

      • Dalian University of Technology

    • Jijun Zhao

      • Dalian University of Technology

    • James R Chelikowsky

      • University of Texas at Austin

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