Related papers: Bringing discrete-time Langevin splitting methods …
We introduce in this work an efficient numerical method for the simulation of the quantum Liouville-BGK equation, which models the diffusive transport of quantum particles. The corner stone to the model is the BGK collision operator,…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
We implement the statistically sound G-JF thermostat for Langevin Dynamics simulations into the ESPREesSo molecular package for large-scale simulations of soft matter systems. The implemented integration method is tested against the…
We propose a quantum algorithm for the linear advection-diffusion equation (ADE) Lattice-Boltzmann method (LBM) that leverages dynamic circuits. Dynamic quantum circuits allow for an optimized collision-operator quantum algorithm,…
The goal of this work is to develop a novel splitting approach for the numerical solution of multiscale problems involving the coupling between Stokes equations and ODE systems, as often encountered in blood flow modeling applications. The…
We introduce an algorithm based on Generalized Dual Method (GDM) to efficiently study the dynamics of a particle in quasiperiodic environments without the need to use periodic approximations or to save the information of the vertices that…
In this paper, based on the two-step discretization scheme proposed by Dahlquist, Liniger and Nevanlinna (DLN), we develop a semi-implicit Galerkin finite element method for solving the coupled generalized Ginzburg-Landau equations. By…
Including the effect of thermal fluctuations in traditional computational fluid dynamics requires developing numerical techniques for solving the stochastic partial differential equations of fluctuating hydrodynamics. These Langevin…
Langevin integrators based on operator splitting are widely used in molecular dynamics. This work examines Langevin splitting schemes from the perspective of their internal trajectories and observation points, complementing existing…
An improved method for driving a system into a desired distribution, for example, the Gibbs-Boltzmann distribution, is proposed, which makes use of an artificial relaxation process. The standard techniques for achieving the Gibbs-Boltzmann…
This paper is concerned with tuning friction and temperature in Langevin dynamics for fast sampling from the canonical ensemble. We show that near-optimal acceleration is achieved by choosing friction so that the local quadratic…
The particles model, the collision model, the polynomial development used for the equilibrium distribution, the time discretization and the velocity discretization are factors that let the lattice Boltzmann framework (LBM) far away from its…
Adaptive Langevin dynamics is a method for sampling the Boltzmann-Gibbs distribution at prescribed temperature in cases where the potential gradient is subject to stochastic perturbation of unknown magnitude. The method replaces the…
We study the design and implementation of numerical methods to solve the generalized Langevin equation (GLE) focusing on canonical sampling properties of numerical integrators. For this purpose, we cast the GLE in an extended phase space…
We study Langevin dynamics with a kinetic energy different from the standard, quadratic one in order to accelerate the sampling of Boltzmann-Gibbs distributions. In particular, this kinetic energy can be non-globally Lipschitz, which raises…
The discretized equilibrium distributions of the lattice Boltzmann method are presented by using the coefficients of the Lagrange interpolating polynomials that pass through the points related to discrete velocities and using moments of the…
We present an efficient nodal discontinuous Galerkin method for approximating nearly incompressible flows using the Boltzmann equations. The equations are discretized with Hermite polynomials in velocity space yielding a first order…
Simulations of the discrete Boltzmann Bhatnagar-Gross-Krook (BGK) equation are an important tool for understanding fluid dynamics in non-continuum regimes. Here, we introduce a discontinuous Galerkin finite element method (DG-FEM) for…
This article introduces a novel framework for developing quantum algorithms for the Lattice Boltzmann Method (LBM) applied to the advection-diffusion equation. We formulate the collision-streaming evolution of the LBM as a compact…
This paper introduces an adaptive time splitting technique for the solution of stiff evolutionary PDEs that guarantees an effective error control of the simulation, independent of the fastest physical time scale for highly unsteady…