Related papers: Polaron dynamics with off-diagonal coupling: beyon…
Processes involving ultrafast laser driven electron-phonon dynamics play a fundamental role in the response of quantum systems in a growing number of situations of interest, as evidenced by phenomena such as strongly driven phase…
The Dirac-Frenkel time-dependent variation is employed to probe the dynamics of the zero temperature sub-Ohmic spin-boson model with strong friction utilizing the Davydov D1 ansatz. It is shown that initial conditions of the phonon bath…
We study the finite-temperature transport of electrons coupled to anharmonic local phonons. Our focus is on the high-temperature incoherent regime, where controlled calculations are possible both for weak and strong electron--phonon…
Recent development of theoretical method for dissipative quantum transport have achieved notable progresses in the weak or strong electron-phonon coupling regime. However, a generalized theory for dissipative quantum transport at arbitrary…
We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic systems. In addition to a quantum…
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 this framework, polaron formation energy as well as…
Understanding the nature of molecular excitons in low-dimensional molecular solids is of paramount importance in fundamental photophysics and various applications such as energy harvesting, switching electronics and display devices. Despite…
A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like…
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very…
The dynamics of an electronic system interacting with an electromagnetic field is investigated within mixed quantum-classical theory. Beyond the classical path approximation (where we ignore all feedback from the electronic system on the…
We use the Variational Exact Diagonalization to investigate the single polaron properties for four different dual models, combining a short-range off-diagonal (Peierls) plus a longer-range diagonal (Holstein or breathing-mode) coupling.…
Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility $\mu_\mathrm{dc}$ are scarce, even for the…
The Ehrenfest equation is derived rigorously for the case when an 'effective' volume V* = AV of the strained solids is a continuous function of the temperature. The Ehrenfest equation for strained solids is generalized to an arbitrary…
Transport properties of open chaotic ballistic systems and their statistics can be expressed in terms of the scattering matrix connecting incoming and outgoing wavefunctions. Here we calculate the dependence of correlation functions of…
We develop a theoretical approach to study the transient dynamics and the time-dependent statistics for the Anderson-Holstein model in the regime of strong electron-phonon coupling. For this purpose we adapt a recently introduced…
Exciton transport in molecular aggregates is a fundamental process governing the performance of organic optoelectronics and light-harvesting systems. While most theoretical studies have emphasized long-time transport behavior, recent…
The polaron model of H. Fr\"ohlich describes an electron coupled to the quantized longitudinal optical modes of a polar crystal. In the strong-coupling limit one expects that the phonon modes may be treated classically, which leads to a…
Intramolecular singlet fission (iSF) materials provide remarkable advantages in terms of tunable electronic structures, and quantum chemistry studies have indicated strong electronic coupling modulation by high frequency phonon modes. In…
We report on the exciton formation and relaxation dynamics following photocarrier injection in a single-layer two-dimensional lead-iodide perovskite. We probe the time evolution of four distinct exciton resonances by means of time-resolved…
The Davydov model of energy transfer in molecular chains is reconsidered assuming the distance dependence of the exciton hopping term. New equations of motion for phonons and excitons are derived within the coherent state approximation.…