Benchmarking the exponential ansatz for the Holstein model.

J Chem Phys

Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.

Published: September 2024

Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the polaron ground-state wavefunction in its coupled cluster, canonical transformation, and (canonically transformed) perturbative variants across the parameter space of the Holstein model. Our benchmark serves to guide future developments of polaron wavefunctions beyond the single-electron Holstein model.

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http://dx.doi.org/10.1063/5.0225428DOI Listing

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