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.
Keywords
Cite
@article{arxiv.2210.12260,
title = {The Generalized Green's function Cluster Expansion: A Python package for simulating polarons},
author = {Matthew R. Carbone and Stepan Fomichev and Andrew J. Millis and Mona Berciu and David R. Reichman and John Sous},
journal= {arXiv preprint arXiv:2210.12260},
year = {2023}
}
Comments
3 pages, software can be found open source under the BSD-3-clause license at github.com/x94carbone/GGCE