2023/11/30 by Mingfa Tang, Tang, Mingfa, Chang Liu +9
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #Spectroscopy and Quantum Chemical Studies
paper · pdf · doi:10.48550/arxiv.2311.18161
openalex publication_date 2023/11/30 · openalex created_date 2023/12/03 · openalex updated_date 2026/07/28
We report a linear-scaling random Green's function (rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states to stochastically express the density matrix, and rGF is calculated with the linear-scaling computational cost. We show the rGF method is generally applicable to the nonorthogonal localized basis, and circumvent the large Chebyshev expansion for the density matrix. As a demonstration, we implement rGF with density-functional Tight-Binding method and apply it to self-consistently calculate water clusters up 9984 H2Os. We find the rGF method combining with a simple fragment correction can reach an error of ~1meV per H2O in total energy, compared to the deterministic calculations, due to the self-average. The development of rGF method advances the stochastic electronic structure theory to a new stage of the efficiency and applicability.