Related papers: A coupled cluster framework for electrons and phon…
We present a theory that efficiently describes the quantum dynamics of an electronic excitation that is coupled to a continuous, highly structured phonon environment. Based on a stochastic approach to non-Markovian open quantum systems, we…
We evaluate all the electron-phonon couplings derived from the one-body electronic interactions, in both the adiabatic and extreme non-adiabatic limit, for a dimer with a non-degenerate orbital built from atomic wave functions of Gaussian…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
The polaron features for long-range electron-phonon interaction are investigated by extending a variational approach previously proposed for the study of systems with local coupling. The ground-state spectral weight, the average kinetic…
We present the first numerically exact study of a polaron with quadratic coupling to the oscillator displacement, using two alternative methodological developments. Our results cover both anti-adiabatic and adiabatic regimes and the entire…
The spectral weight functions and the optical conductivity of the Holstein model are studied on a one-dimensional six-site lattice with periodic boundary conditions for three different electron concentrations: a single electron, two…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
A many-body coherent potential approximation (CPA) previously developed for the double exchange (DE) model is extended to include coupling to local quantum phonons. The Holstein-DE model studied (equal to the Holstein model for zero Hund…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
We propose a quantum simulation of small-polaron physics using a one-dimensional system of trapped ions acted upon by off-resonant standing waves. This system, envisioned as an array of microtraps, in the single-excitation case allows the…
We present a dynamical mean-field study of the nonperturbative electronic mechanisms, which may lead to significant enhancements of the electron-phonon coupling in correlated electron systems. Analyzing the effects of electronic…
The electron-phonon (e-ph) interaction remains of great interest in condensed matter physics and plays a vital role in realizing superconductors, charge-density-waves (CDW), and polarons. We study the two-dimensional Holstein model for e-ph…
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
Polarons, which arise from the self-trapping interaction between electrons and lattice distortions in a solid, have been known and extensively investigated for nearly a century. Nevertheless, the study of polarons continues to be an active…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
A numerically implementable Multi-scale Many-Body approach to strongly correlated electron systems is introduced. An extension to quantum cluster methods, it approximates correlations on any given length-scale commensurate with the strength…