Efficient Interpolation of the Bethe-Salpeter Hamiltonian at Arbitrary Momenta

Abstract

We develop an efficient reciprocal-space method to reconstruct the static Bethe-Salpeter (BSE) Hamiltonian at arbitrary crystal momenta from coarse first-principles grids. Bloch states are interpolated within an optimally smooth Wannier subspace, while the screened Coulomb interaction is reconstructed from the dielectric response. This decouples the electron-hole transition momenta and transferred momentum from the underlying ab initio sampling. We benchmark the method on monolayer hBN, monolayer MoS$_2$, and bulk GaAs against explicit ab initio calculations, finding excellent agreement for dense-grid Bloch states, dielectric screening, and BSE optical spectra. Furthermore, our cost analysis estimates speedups of up to $22\times$ on the grids considered here. Arbitrary transferred-momentum sampling gives direct access to the long-wavelength exciton dispersion: in hBN and MoS$_2$, we resolve the nonanalytic behaviour induced by long-range electron-hole exchange at momenta well below the spacing of practical uniform grids. For bulk GaAs, locally refined transition-momentum sampling yields a converged binding energy for the threefold-degenerate lowest exciton, in close agreement with experiment and reference calculations, using far fewer BSE points than conventional uniform meshes. As the present framework provides exciton energies and amplitudes at arbitrary crystal momenta, it opens the way to incorporating ab initio excitonic effects into nonlocal electron-phonon vertices and to extensions towards exciton-phonon interactions and nonequilibrium exciton dynamics.