Fast Fourier-Chebyshev Approach to Real-Space Simulations of the Kubo Formula
Tipo
Artigo
Data de publicação
2024
Periódico
Physical Review Letters
Citações (Scopus)
7
Autores
De Castro S.G.
Lopes J.M.V.P.
Ferreira A.
Bahamon D.A.
Lopes J.M.V.P.
Ferreira A.
Bahamon D.A.
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Resumo
© 2024 American Physical Society.The Kubo formula is a cornerstone in our understanding of near-equilibrium transport phenomena. While conceptually elegant, the application of Kubo's linear-response theory to interesting problems is hindered by the need for algorithms that are accurate and scalable to large lattice sizes beyond one spatial dimension. Here, we propose a general framework to numerically study large systems, which combines the spectral accuracy of Chebyshev expansions with the efficiency of divide-and-conquer methods. We use the hybrid algorithm to calculate the two-terminal conductance and the bulk conductivity tensor of 2D lattice models with over 107 sites. By efficiently sampling the microscopic information contained in billions of Chebyshev moments, the algorithm is able to accurately resolve the linear-response properties of complex systems in the presence of quenched disorder. Our results lay the groundwork for future studies of transport phenomena in previously inaccessible regimes.
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Assuntos Scopus
Chebyshev , Equilibrium transport , Fast fourier , Kubo's formula , Lattice size , Linear-response theory , Real-space , Space simulations , Spatial dimension , Transport phenomenon