相关论文: Instabilities and Non-Reversibility of Molecular D…

We study the non-reversibility of molecular dynamics trajectories arising from the amplification of rounding errors. We analyse the causes of such behaviour and give arguments, indicating that this does not pose a significant problem for…

We investigate instability and reversibility within Hybrid Monte Carlo simulations using a non-perturbatively improved Wilson action. We demonstrate the onset of instability as tolerance parameters and molecular dynamics step sizes are…

We investigate reversibility violations in the Hybrid Monte Carlo algorithm. Those violations are inevitable when computers with finite numerical precision are being used. In SU(2) gauge theory, we study the dependence of observables on the…

We study the question of lack of reversibility and the chaotic nature of the equations of motion in numerical simulations of lattice QCD.

We discuss an instability in the leapfrog integration algorithm, widely used in current Hybrid Monte Carlo (HMC) simulations of lattice QCD. We demonstrate the instability in the simple harmonic oscillator (SHO) system where it is manifest.…

We study the phenomenon of lack of reversibility in molecular dynamics algorithms for the case of Wilson's lattice QCD. We demonstrate that the classical equations of motion that are employed in these algorithms are chaotic in nature. The…

Hamiltonian trajectories are strictly time-reversible. Any time series of Hamiltonian coordinates {q} satisfying Hamilton's motion equations will likewise satisfy them when played "backwards", with the corresponding momenta changing signs :…

A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and…

We study autocorrelation times of physical observables in lattice QCD as a function of the molecular dynamics trajectory length in the hybrid Monte-Carlo algorithm. In an interval of trajectory lengths where energy and reversibility…

A binary fluid mixture in contact with lateral particle reservoirs is considered. By imposing different particle concentrations in these reservoirs, the system can be maintained under controlled non-equilibrium conditions. Previous…

We introduce a simple general method for finding the equilibrium distribution for a class of widely used inexact Markov Chain Monte Carlo algorithms. The explicit error due to the non-commutivity of the updating operators when numerically…

Numerical solutions to Newton's equations of motion for chaotic self gravitating systems of more than 2 bodies are often regarded to be irreversible. This is due to the exponential growth of errors introduced by the integration scheme and…

We introduce a theoretical framework for the calculation of uncertainties affecting observables produced by Monte Carlo particle transport, which derive from uncertainties in physical parameters input into simulation. The theoretical…

A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…

In Part II of this paper, we concentrate our analysis on the price dynamical model with the moving average rules developed in Part I of this paper. By decomposing the excessive demand function, we reveal that it is the interplay between…

Equilibrium systems evolve according to Detailed Balance (DB). This principe guided development of the Monte-Carlo sampling techniques, of which Metropolis-Hastings (MH) algorithm is the famous representative. It is also known that DB is…

We present a molecular dynamics and kinetic theory study of granular material, modeled by inelastic hard disks, fluidized by a random driving force. The focus is on collisional averages and short distance correlations in the non-equilibrium…

Irreversible transport in time-periodic flows is commonly attributed to vorticity, nonlinear forcing, or symmetry breaking. We show that finite-memory reconstruction of the velocity gradient generates a purely geometric mechanism for…

The Diffusion Monte Carlo method with constant number of walkers, also called Stochastic Reconfiguration as well as Sequential Monte Carlo, is a widely used Monte Carlo methodology for computing the ground-state energy and wave function of…

A technique for reducing the number of integrals in a Monte Carlo calculation is introduced. For integrations relying on classical or mean-field trajectories with local weighting functions, it is possible to integrate analytically at least…