Related papers: Polynomial propagators for classical molecular dyn…
We present a simple method to expedite simulation of quantum wave-packet dynamics by more than a factor of $2$ with the Strang split-operator propagation. Dynamics of quantum wave-packets are often evaluated using the the \emph{Strang}…
The parareal algorithm represents an important class of parallel-in-time algorithms for solving evolution equations and has been widely applied in practice. To achieve effective speedup, the choice of the coarse propagator in the algorithm…
Classical approximation bases such as Chebyshev polynomials provide principled and interpretable representations, but their multivariate tensor-product constructions scale exponentially with dimension and impose axis-aligned structure that…
We present an ab initio approach to solve the time-dependent Schr\"odinger equation to treat electron and photon impact multiple ionization of atoms or molecules. It combines the already known time scaled coordinate method with a new high…
We propose and investigate a new multi-level Monte Carlo scheme for numerical solutions of the kinetic Boltzmann equation for neutral species in edge plasmas. In particular, this method explicitly exploits a key structural property of…
We study the breakdown of Anderson localization in the one-dimensional nonlinear Klein-Gordon chain, a prototypical example of a disordered classical many-body system. A series of numerical works indicate that an initially localized wave…
This paper considers particle propagation in a cylindrical molecular communication channel, e.g. a simplified model of a blood vessel. Emitted particles are influenced by diffusion, flow, and a vertical force induced e.g. by gravity or…
The integration time step is a critical determinant of performance in molecular dynamics simulations, governing the trade-off between speed and fidelity. Although 2 fs remains the standard in atomistic biomolecular simulations, the push for…
For inhomogeneous systems with interfaces, the inclusion of long-range dispersion interactions is necessary to achieve consistency between molecular simulation calculations and experimental results. For accurate and efficient incorporation…
A novel maximum Doppler spread estimation algorithm for OFDM systems with comb-type pilot pattern is presented in this paper. By tracking the drifting delay subspace of time-varying multipath channels, a Doppler dependent parameter can be…
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…
We present a new method of conducting molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle and cell degrees of freedoms is introduced in a correct way,…
Space-time directional Lyapunov exponents are introduced. They describe the maximal velocity of propagation to the right or to the left of fronts of perturbations in a frame moving with a given velocity. The continuity of these exponents as…
The free-particle propagator, a key operator in various algorithms for simulating the time evolution of the Schr\"odinger equation, is studied. A multiscale approximation of this propagator is constructed, representing the semigroup…
The phenomenology of quantum systems in curved space-times is among the most fascinating fields of physics, allowing --often at the gedankenexperiment level-- constraints on tentative theories of quantum gravity. Determining the dynamics of…
We develop a new algorithm for the Brownian dynamics of soft matter systems that evolves time by spatially correlated Monte Carlo moves. The algorithm uses vector wavelets as its basic moves and produces hydrodynamics in the low Reynolds…
A cluster expansion is proposed, that applies to both continuous and discrete systems. The assumption for its convergence involves an extension of the neat Kotecky-Preiss criterion. Expressions and estimates for correlation functions are…
We develop a novel method of replica-exchange molecular dynamics (REMD) simulation, mass-scaling REMD (MSREMD) method, which improves trajectory accuracy at high temperatures, and thereby contributes to numerical stability. In addition, the…
In modern data science, it is common that large-scale data are stored and processed parallelly across a great number of locations. For reasons including confidentiality concerns, only limited data information from each parallel center is…
The equations of classical mechanics can be used to model the time evolution of countless physical systems, from the astrophysical to the atomic scale. Accurate numerical integration requires small time steps, which limits the computational…