Related papers: Imaginary time Gaussian dynamics of the Ar_3 clust…
The study of thermal operations allows one to investigate the ultimate possibilities of quantum states and of nanoscale thermal machines. Whilst fairly general, these results typically do not apply to continuous variable systems and do not…
Calculations at finite temperatures are fundamental in different scientific fields, from nuclear physics to condensed matter. Evolution in imaginary time is a prominent classical technique for preparing thermal states of quantum systems. We…
Tackling the low-temperature fate of supercooled liquids is challenging due to the immense timescales involved, which prevent equilibration and lead to the operational glass transition. Relating glassy behaviour to an underlying,…
Currently, simulations of many-body quantum systems are known to be computationally too demanding to be solved on classical computers. The main problem is that the computation time and memory necessary for performing the calculations…
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under…
Evaluation of symmetry-forbidden or weakly-allowed vibronic spectra requires treating the transition dipole moment beyond the Condon approximation. To include vibronic spectral features not captured in the global harmonic models, we have…
We study the quantum and classical evolution of a system of three harmonic modes interacting via a trilinear Hamiltonian. With the modes prepared in thermal states of different temperatures, this model describes the working principle of an…
Solving the time-dependent quantum many-body Schr\"odinger equation is a challenging task, especially for states at a finite temperature, where the environment affects the dynamics. Most existing approximating methods are designed to…
We demonstrate the application of transition state theory to wave packet dynamics in metastable Schr\"odinger systems which are approached by means of a variational ansatz for the wave function and whose dynamics is described within the…
We propose a Gaussian ensemble as a description of the long-time dynamics of isolated quantum integrable systems. Our approach extends the Generalized Gibbs Ensemble (GGE) by incorporating fluctuations of integrals of motion. It is…
This paper presents a toy model of a charged relativistic classical gas in flat spacetime of an arbitrary number of dimensions equipped with some ``pair production'' mechanism. Working with the microcanonical ensemble, the charge is taken…
The dynamical properties of a tracer or impurity particle immersed in a host gas of inelastic and rough hard spheres in the homogeneous cooling state is studied. Specifically, the breakdown of energy equipartition as characterized by the…
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is…
The Boltzmann equation is a powerful theoretical tool for modeling the collective dynamics of quantum many-body systems subject to external perturbations. Analysis of the equation gives access to linear response properties including…
The semiclassically scaled time-dependent multi-particle Schr\"odinger equation describes, inter alia, quantum dynamics of nuclei in a molecule. It poses the combined computational challenges of high oscillations and high dimensions. This…
We present a time-dependent formulation of coupled cluster theory. This theory allows for direct computation of the free energy of quantum systems at finite temperature by imaginary time integration and is closely related to the thermal…
Long-range quantum systems, in which the interactions decay as $1/r^{\alpha}$, are of increasing interest due to the variety of experimental set-ups in which they naturally appear. Motivated by this, we study fundamental properties of…
Precise temperature measurements on systems of few ultracold atoms is of paramount importance in quantum technologies, but can be very resource-intensive. Here, we put forward an adaptive Bayesian framework that substantially boosts the…
The numerical treatment of quantum mechanics in the semi-classical regime is known to be computationally demanding, due to the highly oscillatory behaviour of the wave function and its large spatial extension. A recently proposed…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…