Related papers: A new constant-pressure molecular dynamics method …
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
We present a scheme for controlling the state of a quantum system by modifying the boundary conditions. This constitutes an infinite-dimensional control problem. We provide conditions for the existence of solutions of the dynamics and prove…
The introduction of the infinite boundary terms and the pairwise interactions [J. Chem. Theory Comput., 10, 5254, (2014)] enables a physically intuitive approach for deriving electrostatic energy and pressure for both neutral and…
The residual gas damping of the test mass (TM) in the free molecular flow regime is studied in the finite open systems for high-precision gravity-related experiments. Through strict derivation, we separate the damping coefficients for two…
Using the density matrix formalism, we prove an existence theorem of the periodic steady-state for an arbitrary periodically-driven system. This state has the same period as the modulated external influence, and it is realized as an…
We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable…
We present a qualitatively new mechanism for dynamical spontaneous breakdown of supersymmetry in supergravity. Specifically, we construct a modified formulation of standard minimal N=1 supergravity as well as of anti-de Sitter supergravity…
We propose and study a fully implicit finite volume scheme for the pressureless Euler-Poisson-Boltzmann equations on the one dimensional torus. Especially, we design a consistent and dissipative discretization of the force term which yields…
This paper presents a data-driven finite volume method for solving 1D and 2D hyperbolic partial differential equations. This work builds upon the prior research incorporating a data-driven finite-difference approximation of smooth solutions…
A recently introduced particle-based model for fluid dynamics with continuous velocities is generalized to model fluids with excluded volume effects. This is achieved through the use of biased stochastic multi-particle collisions which…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
In this paper we present a novel pressure-based semi-implicit finite volume solver for the equations of compressible ideal, viscous and resistive magnetohydrodynamics (MHD). The new method is conservative for mass, momentum and total energy…
We introduce a pressure robust Finite Element Method for the linearized Magnetohydrodynamics equations in three space dimensions, which is provably quasi-robust also in the presence of high fluid and magnetic Reynolds numbers. The proposed…
We propose a new finite volume scheme for the Euler system of gas dynamics motivated by the model proposed by H. Brenner. Numerical viscosity imposed through upwinding acts on the velocity field rather than on the convected quantities. The…
The purpose of this paper is to derive the dynamical equations for the period vectors of a periodic system under constant external stress. The explicit starting point is Newton's second law applied to halves of the system. Later statistics…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
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…
We introduce a method of exploring potential energy contours in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative…
In this article, we define a class of special zonotopes generated by a matrix pair with finite-interval parameters. We discuss the relationship between the volume of these zonotopes and the controllability of one aspect (the volume of the…