相关论文: Polaron formation: Ehrenfest dynamics vs. exact re…

A relation between physical consequences of the so-called Ehrenfest's Paradox and the radial electric field in the classical quasi-neutral tokamak plasma is shown. Basic author's approach to the relativistic nature of the tokamak has been…

We consider an Ehrenfest approximation for a particle in a double-well potential in the presence of an external environment schematized as a finite resource heat bath. This allows us to explore how the limitations in the applicability of…

We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…

Ehrenfest dynamics is a useful approximation for ab initio mixed quantum-classical molecular dynamics that can treat electronically nonadiabatic effects. Although a severe approximation to the exact solution of the molecular time-dependent…

The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one and three dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three…

The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…

Equilibration of a one-dimensional system of interacting electrons requires processes that change the numbers of left- and right-moving particles. At low temperatures such processes are strongly suppressed, resulting in slow relaxation…

Numerical modeling is used to investigate the dynamics of a polaron in a chain with small random Langevin-like perturbations which imitate the environmental temperature $T$ and under the influence of a constant electric field. In the…

Quantum dynamics (i.e., the Schr\"odinger equation) and classical dynamics (i.e., Hamilton equations) can both be formulated in equal geometric terms: a Poisson bracket defined on a manifold. In this paper we first show that the hybrid…

The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…

A quasi-classical theoretical description of polarization and relaxation of nuclear spins in a quantum dot with one resident electron is developed for arbitrary mechanisms of electron spin polarization. The dependence of the…

The non-equilibrium dynamics of electrons is of a great experimental and theoretical value providing important microscopic parameters of the Coulomb and electron-phonon interactions in metals and other cold plasmas. Because of the…

In materials with strong electron-phonon (e-ph) interactions, charge carriers can distort the surrounding lattice and become trapped, forming self-localized (small) polarons. We recently developed an ab initio approach based on canonical…

Keeping the full quantum nature of the problem we compute the relaxation time of the Holstein polaron after it was driven far from the equilibrium by a strong oscillatory pulse. Just after the pulse the polaron's kinetic energy increases…

We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…

We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…

The energetics and transport properties of the polaron in the anisotropic surface over liquid helium are investigated. The localization radii and the energy of the ground and excited states are calculated using the variational method within…

Employing a largely unbiased variational exact diagonalization technique, we analyze the consequences of longer-ranged electron hopping and electron-phonon interaction on polaron formation in one dimension. Having at our disposal the…

The emergence of the bipolaronic phase and the formation of the heavy-electron state in the anharmonic Holstein model are investigated using the dynamical mean-field theory in combination with the exact diagonalization method. For a weak…

Polaron formation in pump-probe experiments is an inherently non-equilibrium phenomenon, driven by the ultrafast coupled dynamics of electrons and phonons, and culminating in the emergence of a localized quasiparticle state. In this work,…