Real-Space Stochastic GW Calculations Benchmark on GW100

ORAL

Abstract

Stochastic implementation of GW is a linear scaling method, ideally suited for calculating quasiparticle energies of large systems. This approach uses the stochastic resolution of identity to represent Green's function as a product of a randomly generated orbital at time zero and an evolved random orbital at a later time. It employs real time propagation of stochastic functions to obtain screened coulomb response function. The response function is efficiently stored using stochastic compression. We have implemented the stochastic GW method in real-space density functional theory code PARSEC. We have benchmarked our stochastic GW implementation on GW100 set against the results obtained from the NanoGW code [1]. We find that our results are in good agreement with the results obtained from the NanoGW code.

[1] W. Gao, and J. Chelikowsky, J. Chem. Theory Comput. 15, 5299 (2019)

*M. J. acknowledges support through grant no. DST/NSM/R&D_HPC_Applications/2021/23 from the National Supercomputing Mission of the Department of Science and Technology, India. H. R. K. acknowledges the Science and Engineering Research Board of the Department of Science and Technology, India for support under grant No. SB/DF/005/2017.

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Presenters

  • Ishita Shitut

    • Department of Physics, Indian Institute of Science Bangalore

Authors

  • Ishita Shitut

    • Department of Physics, Indian Institute of Science Bangalore

  • Weiwei Gao

    • Dalian University of Technology

  • James R Chelikowsky

    • University of Texas at Austin
    • Texas Center for Superconductivity and Department of Chemistry, University of Houston, Houston, TX 77204, USA

  • Amir Natan

    • Tel Aviv University

  • Hulikal R Krishnamurthy

    • Indian Institute of Science Bangalore

  • Manish Jain

    • Indian Institute of Science Bangalore