Related papers: Simulating vibronic spectra via Matsubara dynamics…
In this paper, one of the major shortcomings of the conventional numerical approaches is alleviated by introducing the probabilistic nature of molecular transitions into the framework of classical computational electrodynamics. The main aim…
Aiming to establish a rigorous link between macroscopic random motion (described e.g. by Langevin-type theories) and microscopic dynamics, we have undertaken a kinetic-theoretical study of the dynamics of a classical test-particle weakly…
We perform microscopic molecular dynamics simulations of particle chains with an onsite anharmonicity to study relaxation of spatially homogeneous states to equilibrium, and directly compare the simulations with the corresponding…
This study aimed to develop a virtual sensing algorithm of structural vibration for the real-time identification of unmeasured information. First, certain local point vibration responses (such as displacement and acceleration) are measured…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
The recently derived Fourier--Matsubara expansion of imaginary--time correlation functions comprises an exact result of linear response theory for finite-temperature quantum many-body systems. In its density--density version, the expansion…
A class of random non-stationary signals termed timbre x dynamics is introduced and studied. These signals are obtained by non-linear transformations of sta-tionary random gaussian signals, in such a way that the transformation can be…
Vibrationally resolved electronic absorption spectra including the effect of vibrational pre-excitation are computed in order to interpret and predict vibronic transitions that are probed in the Vibrationally Promoted Electronic Resonance…
This paper presents a novel centralized, variational data assimilation approach for calibrating transient dynamic models in electrical power systems, focusing on load model parameters. With the increasing importance of inverter-based…
Understanding the real-time evolution of many-electron quantum systems is essential for studying dynamical properties in condensed matter, quantum chemistry, and complex materials, yet it poses a significant theoretical and computational…
A hierarchical model of interacting quantum particles performing anharmonic oscillations is studied in the Euclidean approach, in which the local Gibbs states are constructed as measures on infinite dimensional spaces. The local states…
The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In…
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the `Classical Wigner' approximation. Here, we show that the further approximation of this `Matsubara dynamics' gives rise…
In this paper, we propose a new analytic continuation method to extract real frequency spectral functions from imaginary frequency Green's functions of quantum many-body systems. This method is based on the pole representation of Matsubara…
Experimental realization and quantitative investigation of common-noise-induced synchronization of limit-cycle oscillations subject to random telegraph signals are performed using an electronic oscillator circuit. Based on our previous…
The simulation of vibrational energy transport and quantum thermodynamics with trapped ions requires good methods for the estimation of temperatures. One valuable tool for this purpose is based on the fit of dark resonances in the…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
Simulating vibronic spectra is a central task in physical chemistry, offering insight into important properties of molecules. Recently, it has been experimentally demonstrated that photonic platforms based on Gaussian boson sampling (GBS)…
The paper introduces an interactive machine learning mechanism to process the measurements of an uncertain, nonlinear dynamic process and hence advise an actuation strategy in real-time. For concept demonstration, a trajectory-following…
The past years have seen a revived interest in the diagrammatic Monte Carlo (DiagMC) methods for interacting fermions on a lattice. A promising recent development allows one to now circumvent the analytical continuation of dynamic…