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.

3 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