Related papers: A multi-band semiclassical model for surface hoppi…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…
We show that a simple approximation based on concepts underlying the Kibble-Zurek theory of second order phase transition dynamics can be used to treat avoided level crossing problems. The approach discussed in this paper provides an…
We develop semiclassical approximations for calculating photoabsorption cross sections beyond the continuum threshold in quantum many-body systems. These approximations use the fully quantum-mechanical Wigner function of the ground state…
Nonadiabatic dynamics methods are an essential tool for investigating photochemical processes. In the context of employing first principles electronic structure techniques, such simulations can be carried out in a practical manner using…
Nonadiabatic molecular dynamics is a key technique for investigating a broad range of photochemical and photophysical processes. Among the established approaches, surface hopping schemes are widely used and can be easily integrated with…
We study the dynamics of a molecule's nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schroedinger equation in the n-th superadiabatic…
Open Quantum Brownian Motion (OQBM) is a new class of quantum Brownian motion in which the dynamics of the Brownian particle depend not only on interactions with a thermal environment but also on the state of its internal degrees of…
We apply a many-body Wentzel-Kramers-Brillouin (WKB) approach to determine the leading quantum corrections to the semiclassical dynamics of the Josephson model, describing interacting bosons able to tunnel between two localized states. The…
We present a Wigner function-based approach for the particle density evolution in fermionic and bosonic open quantum many-body systems, including the effects of dephasing. In particular, we focus on chains of non-interacting particles…
We present an investigation of vibrational features in water clusters performed by means of our recently established divide-and-conquer semiclassical approach [M. Ceotto, G. Di Liberto, and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)].…
A well known procedure to get quantum hydrodynamical models for charge transport is to resort to the Wigner equations and deduce the hierarchy of the moment equations as in the semiclassical approach. If one truncates the moment hierarchy…
We propose a new formula for the adiabatic Berry phase which is based on phase-space formulation of quantum mechanics. This approach sheds a new light into the correspondence between classical and quantum adiabatic phases -- both phases are…
We use the Wigner transformation and asymptotic analysis to systematically derive the semi-classical model for the Schr\"{o}dinger equation in arbitrary spatial dimensions, with any periodic structure. Our particular emphasis lies in…
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…
In quantum mechanics, systems can be described in phase space in terms of the Wigner function and the star-product operation. Quantum characteristics, which appear in the Heisenberg picture as the Weyl's symbols of operators of canonical…
We reconsider the time-dependent Born-Oppenheimer theory with the goal to carefully separate between the adiabatic decoupling of a given group of energy bands from their orthogonal subspace and the semiclassics within the energy bands. Band…
Starting from the density-matrix equation of motion, we derive a semiclassical kinetic equation for a general two-band electronic Hamiltonian, systematically including quantum-mechanical corrections up to second order in space-time…
Using a generalized energy-conserving transition probability, it is shown how nonadiabatic calculations, within the Wigner-Heisenberg representation of quantum mechanics, can be reliably extended to far longer times than those allowed by a…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
The quantum-classical Liouville equation describes the dynamics of a quantum subsystem coupled to a classical environment. It has been simulated using various methods, notably, surface-hopping schemes. A representation of this equation in…