Efficient Deterministic-Stochastic Representation of the Coulomb Operator in Real Space

Abstract

We present an efficient mixed deterministic-stochastic approach for constructing the Coulomb operator in real space that preserves accuracy across the full spectral range. The dominant long-range components of the interaction are captured deterministically via a compact, low-rank approximation, constructed using Chebyshev-filtered subspace iteration, while the remaining spectral tail is treated using unbiased probing with a small number of stochastic vectors. The resulting operator is benchmarked within self-consistent field calculations for the extended Hubbard Hamiltonian on periodic, perturbed, and non-periodic three-dimensional lattices. We account for stochastic bias in observables by implementing a jackknife correction. The method systematically improves with deterministic rank and stochastic sample count, while substantially reducing the computational cost of constructing the Coulomb matrix.

14 pages, 5 figures