English

A fast approximate method for variable-width broadening of spectra

Materials Science 2023-09-22 v1 Computational Physics

Abstract

Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient methods for the application of fixed-width broadening functions, these are not suitable for all scientific applications -- for example, the instrumental resolution of inelastic neutron scattering measurements varies along the energy-transfer axis. Na\"ive application of a kernel to every point has O(N×M)O(N \times M) complexity and scales poorly for a high-resolution spectrum over many data points. Here we present an approximate method with complexity O(N+W×MlogM)O(N + W\times M \log M), where WW scales with the range of required broadening widths; in practice the number and cost of mathematical operations is drastically reduced to NN polynomial evaluations and a modest number of discrete Fourier transforms. Applications are demonstrated for Gaussian interpolation of density-of-states data and to instrumental resolution functions. We anticipate that these performance improvements will assist application of resolution functions inside fitting procedures and interactive tools.

Keywords

Cite

@article{arxiv.2309.12135,
  title  = {A fast approximate method for variable-width broadening of spectra},
  author = {Jessica Farmer and Adam J. Jackson},
  journal= {arXiv preprint arXiv:2309.12135},
  year   = {2023}
}
R2 v1 2026-06-28T12:28:25.598Z