Related papers: Improved semiclassical dynamics through adiabatic …
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…
We develop a semi-classical method to simulate the motion of atoms in a dissipative optical lattice. Our method treats the internal states of the atom quantum mechanically, including all nonadiabatic couplings, while position and momentum…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
Gaussian wavepackets are a popular tool for semiclassical analyses of classically chaotic systems. We demonstrate that they are extremely powerful in the semiquantal analysis of such systems, too, where their dynamics can be recast in an…
An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical…
An initial coherent state is propagated exactly by a kicked quantum Hamiltonian and its associated classical stroboscopic map. The classical trajectories within the initial state are regular for low kicking strengths, then bifurcate and…
Atomistic modelling of phase transitions, chemical reactions, or other rare events that involve overcoming high free energy barriers usually entails prohibitively long simulation times. Introducing a bias potential as a function of an…
Harmonic inversion techniques have been shown to be a powerful tool for the semiclassical quantization and analysis of quantum spectra of both classically integrable and chaotic dynamical systems. Various computational procedures have been…
We describe an iterative approach to computing long-time semiclassical dynamics in the presence of chaos, which eliminates the need for summing over an exponentially large number of classical paths, and has good convergence properties even…
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
We present several recent results concerning the transition between quantum and classical mechanics, in the situation where the underlying dynamical system has an hyperbolic behaviour. The special role of invariant manifolds will be…
We present a novel semiclassical phase-space surface hopping approach that goes beyond the Born-Oppenheimer approximation and all existing surface hopping formalisms. We demonstrate that working with a correct phase-space electronic…
A new semiclassical "divide-and-conquer" method is presented with the aim of demonstrating that quantum dynamics simulations of high dimensional molecular systems are doable. The method is first tested by calculating the quantum vibrational…
We develop a hybrid semiclassical method to study the time evolution of one dimensional quantum systems in and out of equilibrium. Our method handles internal degrees of freedom completely quantum mechanically by a modified time evolving…
We extensively describe our recently established "divide-and-conquer" semiclassical method [M. Ceotto, G. Di Liberto and R. Conte, Phys. Rev. Lett. 119, 010401 (2017)] and propose a new implementation of it to increase the accuracy of…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
Quantum dynamics of the Bose-Hubbard Model is investigated through a semiclassical hamiltonian picture provided by the Time-Dependent Variational Principle method. The system is studied within a factorized slow/fast dynamics. The…