The Generalized Green's function Cluster Expansion: A Python package for simulating polarons

Abstract

We present an efficient implementation of the Generalized Green's function Cluster Expansion (GGCE), which is a new method for computing the ground-state properties and dynamics of polarons (single electrons coupled to lattice vibrations) in model electron-phonon systems. The GGCE works at arbitrary temperature and is well suited for a variety of electron-phonon couplings, including, but not limited to, site and bond Holstein and Peierls (Su-Schrieffer-Heeger) couplings, and couplings to multiple phonon modes with different energy scales and coupling strengths. Quick calculations can be performed efficiently on a laptop using solvers from NumPy and SciPy, or in parallel at scale using the PETSc sparse linear solver engine.

arXiv comment3 pages, software can be found open source under the BSD-3-clause license at github.com/x94carbone/GGCE

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Cited by in corpus (3)

• Extrapolation of polaron properties to low phonon frequencies by Bayesian machine learning
• Physically interpretable approximations of many-body spectral functions
• Applicability of the cumulant expansion method for the calculation of transport properties in electron-phonon systems