Related papers: Polynomial propagators for classical molecular dyn…
We examine the performance of various time propagation schemes using a one-dimensional model of the hydrogen atom. In this model the exact Coulomb potential is replaced by a soft-core interaction. The model has been shown to be a reasonable…
The solution of a (stochastic) differential equation can be locally approximated by a (stochastic) expansion. If the vector field of the differential equation is a polynomial, the corresponding expansion is a linear combination of iterated…
Propagation of the Wigner function is studied on two levels of semiclassical propagation, one based on the van-Vleck propagator, the other on phase-space path integration. Leading quantum corrections to the classical Liouville propagator…
We investigate the use of extended phase-space symplectic integration for simulating two different classes of electron dynamics. The first one, with one and a half degrees of freedom, comes from plasma physics and describes the classical…
In many physical contexts, evolution convection equations may present some very large amplitude convective terms. As an example, in the context of magnetic confinement fusion, the distribution function that describes the plasma satisfies…
This work presents an efficient numerical method to evaluate the free energy density and associated thermodynamic quantities of (quasi) one-dimensional classical systems, by combining the transfer operator approach with a numerical…
This work proposes a data-driven method for enabling the efficient, stable time-parallel numerical solution of systems of ordinary differential equations (ODEs). The method assumes that low-dimensional bases that accurately capture the time…
We present a new scheme for the general computation of cosmic propagators that allow to interpolate between standard perturbative results at low-k and their expected large-k resummed behavior. This scheme is applicable to any multi-point…
This paper proposes several explicit and implicit multistep frequency response optimized integrators considering first or second order derivative. A prediction-based method aiming at accelerating a novel power system transient simulation…
We present a numerical method for calculation of Ruelle-Pollicott resonances of dynamical systems. It constructs an effective coarse-grained propagator by considering the correlations of multiple observables over multiple timesteps. The…
Variational integrators are momentum-preserving and symplectic numerical methods used to propagate the evolution of Hamiltonian systems. In this paper, we introduce a new class of variational integrators that achieve fourth-order…
Massively parallel computer architectures create new opportunities for the performance of long-timescale molecular dynamics (MD) simulations. Here, we introduce the path-accelerated molecular dynamics (PAMD) method that takes advantage of…
In view of the existing limitations of sequential computing, parallelization has emerged as an alternative in order to improve the speedup of numerical simulations. In the framework of evolutionary problems, space-time parallel methods…
We construct numerical integrators for Hamiltonian problems that may advantageously replace the standard Verlet time-stepper within Hybrid Monte Carlo and related simulations. Past attempts have often aimed at boosting the order of accuracy…
The Boris algorithm, a closely related variational integrator and a newly proposed filtered variational integrator are studied when they are used to numerically integrate the equations of motion of a charged particle in a non-uniform strong…
Many stochastic processes in the physical and biological sciences can be modelled as Brownian dynamics with multiplicative noise. However, numerical integrators for these processes can lose accuracy or even fail to converge when the…
On the basis of input-output time-domain data collected from a complex simulator, this paper proposes a constructive methodology to infer a reduced-order linear, bilinear or quadratic time invariant dynamical model reproducing the…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
The molecular dynamics (MD) simulation technique has been widely used in complex systems, but the accessible time scale is limited due to the requirement of small integration timesteps. Here, we propose a novel method, named Exploratory…
The crucial problem for better understanding the nature of glass transition and related relaxation phenomena is to find proper interrelations between molecular dynamics and thermodynamics of viscous systems. To gain this aim the recently…