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The non-thermal nature of self-propelling colloids offers new insights into non-equilibrium physics. The central mathematical model to describe their trajectories is active Brownian motion, where a particle moves with a constant speed,…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
Brownian simulations can be used to generate statistics relevant for studying molecular interactions or trafficking. However, the concurrent simulation of many Brownian trajectories at can become computationally intractable. Replacing…
A novel approach to account for hard-body interactions in (overdamped) Brownian dynamics simulations is proposed for systems with non-vanishing force fields. The scheme exploits the analytically known transition probability for a Brownian…
We consider quantum dynamics of the order parameter in the discrete pairing model (Richardson model) in thermodynamic equilibrium. The integrable Richardson Hamiltonian is represented as a direct sum of Hamiltonians acting in different…
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a carefully crafted deep neural network trained with ab initio data.…
We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-energy Born-Oppenheimer molecular dynamics (BOMD) simulation…
A model of an autonomous isothermal Brownian motor with an internal propulsion mechanism is considered. The motor is a Brownian particle which is semi-transparent for molecules of surrounding ideal gas. Molecular passage through the…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
Comprehending the dynamical behaviour of quantum systems driven by time-varying Hamiltonians is particularly difficult. Systems with as little as two energy levels are not yet fully understood as the usual methods including diagonalisation…
Simulating non-Hermitian dynamics on quantum computers is often hindered by the decay of success probability and the instability of non-diagonalizable matrices. Here, we present contour-based matrix decomposition (CBMD), a rigorous and…
A new Quantum Monte-Carlo (QMC) approach is proposed to investigate low-lying states of nuclei within the shell model. The formalism relies on a variational symmetry-restored wave-function to guide the underlying Brownian motion. Sign/phase…
An angular time-dependent probability density function describing Brownian or anomalous rotational dynamics of fixed-length atom-to-atom vectors is presented. The probability density function, which fully incorporates angular boundary…
Molecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their utility is significantly limited by substantial computational…
The properties of molecules and materials containing light nuclei are affected by their quantum mechanical nature. Modelling these quantum nuclear effects accurately requires computationally demanding path integral techniques. Considerable…
Simulations that couple different classical molecular models in an adaptive way by changing the number of degrees of freedom on the fly, are available within reasonably consistent theoretical frameworks. The same does not occur when it…
We study the dynamics of relaxation and thermalization in an exactly solvable model of a particle interacting with a harmonic oscillator bath. Our goal is to understand the effects of non-Markovian processes on the relaxational dynamics and…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
We investigate the Markovian and non-Markovian dynamics of Gaussian quantum channels, exploiting a recently introduced necessary and sufficient criterion and the ensuing measure of non-Markovianity based on the violation of the divisibility…