Symmetries in zero and finite center of mass momenta excitons

ORAL

Abstract

Exciton calculations often face computational bottlenecks due to the need for diagonalization of large-scale Bethe-Salpeter Equation (BSE) Hamiltonians. This problem becomes more severe for fine exciton center-of-mass (COM) momentum sampling, where we need to diagonalise Hamiltonians for many exciton COM momenta. We use a crystal symmetry-based approach to reduce this computational cost. We implement the rotation of finite COM exciton wavefunctions based on crystal symmetries from a calculation of exciton wavefunctions on the irreducible Brillouin zone. In addition, we introduce a symmetry-adapted basis to block-diagonalize the BSE Hamiltonian at zero exciton COM momentum, further reducing the computational costs. This method enables efficient calculation of the quantities like exciton-phonon couplings and exciton spectra.

*R.B. acknowledges the funding from the Prime Minister's Research Fellowship (PMRF), MHRD. M.J. acknowledges Nano Mission of the Department of Science and Technology for financial support under No. DST/NM/TUE/QM-10/2019. H. R. K. gratefully acknowledges support from the Indian National Science Academy under grant number No. INSA/SP/SS/2023/.

Presenters

  • Robin Bajaj

    • Indian Institute of Science
    • Indian Institute Of Science

Authors

  • Robin Bajaj

    • Indian Institute of Science
    • Indian Institute Of Science
  • Hulikal R Krishnamurthy

    • Indian Institute of Science Bangalore
  • Manish Jain

    • Indian Institute of Science Bangalore