Related papers: Mass-Zero constrained dynamics and statistics for …
Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems. The most efficient methods are currently based on particle-mesh Ewald…
Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modelling their responses to the charge…
This paper presents a formulation of Lagrangian dynamics of constrained mechanical systems in terms of reduced quasi-velocities and quasi-forces that can be used for simulation, analysis, and control purposes. In this formulation, Cholesky…
This article introduces a representation of dynamic meshes, adapted to some numerical simulations that require controlling the volume of objects with free boundaries, such as incompressible fluid simulation, some astrophysical simulations…
We present a first principles molecular dynamics approach that is based on time-reversible ex- tended Lagrangian Born-Oppenheimer molecular dynamics [Phys. Rev. Lett. 100, 123004 (2008)] in the limit of vanishing self-consistent field…
Magnetic fields play an important role in many astrophysical systems and a detailed understanding of their impact on the gas dynamics requires robust numerical simulations. Here we present a new method to evolve the ideal…
This article deals with the realisation of constraints in underdamped Langevin dynamics via soft-constrained dynamics. Specifically, we study systems with a large (or small) parameter that controls the constraint mechanisms, e.g. the…
We propose a new formulation of optimal and local control algorithms which enforces the constraint of time-integrated zero-area on the control field. The fulfillment of this requirement, crucial in many physical applications, is…
A new fully kinetic system is proposed for modeling collisionless magnetic reconnection. The formulation relies on fundamental principles in Lagrangian dynamics, in which the inertia of the electron mean flow is neglected in the expression…
From the point of view of statistical mechanics, a full characterisation of a molecular system requires the experimental determination of its possible states, their populations and the respective interconversion rates. Well-established…
In this work, we apply, for the first time to spatially inhomogeneous flows, a recently developed data-driven learning algorithm of Mori-Zwanzig (MZ) operators, which is based on a generalized Koopman's description of dynamical systems. The…
The Landau-Lifshitz equation governing magnetization dynamics is written in terms of the amplitudes of normal modes associated with the micromagnetic system's appropriate ground state. This results in a system of nonlinear ordinary…
Simulations of condensed matter systems often focus on the dynamics of a few distinguished components but require integrating the dynamics of the full system. A prime example is a molecular dynamics simulation of a (macro)molecule in…
A constant homogeneous magnetic field is applied to a composite system made of two scalar particles with opposite charges. Motion is described by a pair of coupled Klein-Gordon equations that are written in closed form with help of a…
In spatially extended systems, it is common to find latent variables that are hard, or even impossible, to measure with acceptable precision, but are crucially important for the proper description of the dynamics. This substantially…
We present a numerical method for simulating rarefied gases that interact with moving boundaries and rigid bodies. The gas is described by the BGK equation in Lagrangian form and solved using an Arbitrary Lagrangian-Eulerian method, in…
Coarse-grained (CG) models are simplified representations of soft matter systems that are commonly employed to overcome size and time limitations in computational studies. Many approaches have been developed to construct and parametrise…
A robust method to handle vacuum and near vacuum regions in hybrid simulations for space and astrophysical plasmas is presented. The conventional hybrid simulation model dealing with kinetic ions and a massless charge-neutralizing electron…
Understanding, predicting and controlling laminar-turbulent boundary-layer transition is crucial for the next generation aircraft design. However, in real flight experiments, or wind tunnel tests, often only sparse sensor measurements can…
We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion…