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

FOCUS · Q59 · ID: 2155726

Presentations

  • Proton Quantum Effect on Electronic Excitation Facilitated by Hydrogen Bonds: BSE@GW with Nuclear Electronic Orbital Method

    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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  • Efficient many-body perturbation theory calculations in 2D materials

    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

    View abstract →

  • GPU-Acceleration of the WEST Code for Simulating Electronic Excitations in Large, Heterogeneous Materials

    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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  • Real-space techniques for computing the electronic structure of nearly a million electrons

    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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  • Lanczos algorithm for full-frequency GW calculations in real space

    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

    View abstract →