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arXiv · 2611.01570

Fredholm approximations to the Bethe-Salpeter equation with spherical-Bessel kernels for Wannier-Mott excitons

Christian Tantardini·Benedikt Maurer·Claudia Draxl
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Abstract

We develop a deterministic radial approximation to the static Bethe-Salpeter equation (BSE), designed for rapid preliminary screening of Wannier-Mott exciton binding across direct-gap bulk materials. The approximation replaces the electron-hole transition problem by small radial eigenvalue problems that require no stochastic sampling. Starting from the four-point BSE and its matrix representation in a Bloch electron-hole basis, we retain one valence and one conduction band in the effective-mass limit within the Tamm-Dancoff approximation. We introduce a central projection of the screened direct interaction and omit bare electron-hole exchange. The resulting model applies to spatially extended excitons whose envelopes vary slowly on the scale of the unit cell, provided that the effective-mass description and central screened interaction adequately represent the exciton of interest. A partial-wave decomposition separates the angular-momentum channels and expresses their interaction kernels as spherical-Bessel transforms of the real-space screened Coulomb interaction. Nyström discretization produces real symmetric radial matrices suitable for standard eigensolvers. Their dimension is set by the radial grid independently of the Brillouin-zone sampling used to calculate screening. We implement the formulation in the all-electron, full-potential code $\texttt{exciting}$. For bulk GaAs, the compact radial problem reproduces the corresponding conventional matrix-BSE binding energy within $(1~\mathrm{meV})$ at matched sampling. Further refinement achieves finite-mesh stability within the same tolerance on denser screening meshes without increasing the radial matrix size.

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Christian Tantardini, Benedikt Maurer, Claudia Draxl. 2026-11-01. Fredholm approximations to the Bethe-Salpeter equation with spherical-Bessel kernels for Wannier-Mott excitons. https://arxiv.org/abs/2611.01570

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