We apply the Lang–Firsov (LF) transformation to electron–boson coupled Hamiltonians and
variationally optimize the transformation parameters and molecular orbital coefficients to …

First-principles calculations of electron interactions in materials have seen rapid progress in
recent years, with electron-phonon (e-ph) interactions being a prime example. However …

The ever-growing intersection of quantum electrodynamics (QED) and molecular processes
has shown remarkable and unanticipated advancements in altering molecular properties …

Starting from recent advances in the first-principles modeling of polarons, variational polaron
equations in the strong-coupling adiabatic approximation are formulated in Bloch space. In …

We present a computational protocol, based on density matrix perturbation theory, to obtain
non-adiabatic, frequency-dependent electron–phonon self-energies for molecules and …

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 …

In this work we demonstrate that accurate ground state wave functions may be constructed
for polarons in a fully ab initio setting across the wide range of couplings associated with …

Electron-phonon interactions (EPIs) are ubiquitous in condensed matter physics and
materials science. They are crucial for understanding numerous phenomena, including …

The electron self-interaction is a long-standing problem in density functional theory and is
particularly critical in the description of polarons. Polarons are quasiparticles involving …

ABSTRACT Electron-phonon (𝑒-ph) interactions play a critical role in determining material
properties, such as charge and heat transport, optical response, and superconductivity …