相关论文: Langevin thermostat for robust configurational and…

We investigate the theoretical foundations of the simulated tempering method and use our findings to design efficient algorithms. Employing a large deviation argument first used for replica exchange molecular dynamics [Plattner et al., J.…

We showcase the utility of the Lagrangian descriptors method in qualitatively understanding the underlying dynamical behavior of dynamical systems governed by fractional-order differential equations. In particular, we use the Lagrangian…

We present a novel method for drawing samples from Gibbs distributions with densities of the form $\pi(x) \propto \exp(-U(x))$. The method accelerates the unadjusted Langevin algorithm by introducing an inertia term similar to Polyak's…

Long global gyrokinetic turbulence simulations are particularly challenging in situations where the system deviates strongly from its initial state and when fluctuation level are high e.g. in strong gradient regions. For Particle-in-Cell…

A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator Gamma, to introduce a ``projected''…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

We report the development of a variable-temperature Kelvin probe force microscopy (KPFM) system capable of stable and highly sensitive operation over a wide temperature range based on a GM-cooler-based cryogen-free cryostat. The system…

We introduce a generative modeling framework for thermodynamic computing, in which structured data is synthesized from noise by the natural time evolution of a physical system governed by Langevin dynamics. While conventional diffusion…

Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…

Non-equilibrium molecular dynamics simulations, of crucial importance in sliding friction, are hampered by arbitrariness and uncertainties in the removal of the frictionally generated Joule heat. Building upon general pre-existing…

In the replica-exchange molecular dynamics method, where constant-temperature molecular dynamics simulations are performed in each replica, one usually rescales the momentum of each particle after replica exchange. This rescaling method had…

We present a multiscale modeling approach that integrates molecular dynamics simulations, machine learning, and the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to investigate the glass transition dynamics of polymer…

Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…

Accurate learning of system dynamics is becoming increasingly crucial for advanced control and decision-making in engineering. However, real-world systems often exhibit multiple channels and highly nonlinear transition dynamics, challenging…

Most deterministic schemes for controlling temperature by kinetic variables (NH thermsotat), configurational variables (BT thermostat) and all phase space variables (PB thermostat) are non-ergodic for systems with a few degrees of freedom.…

Thermodynamic computing harnesses the relaxation dynamics of physical systems to perform matrix operations. A key limitation of such approaches is the often long thermalization time required for the system to approach equilibrium with…

The Gaussian Kinematic Formula (GKF) is a powerful and computationally efficient tool to perform statistical inference on random fields and became a well-established tool in the analysis of neuroimaging data. Using realistic error models,…

Geometric tempering is a popular approach to sampling from challenging multi-modal probability distributions by instead sampling from a sequence of distributions which interpolate, using the geometric mean, between an easier proposal…

Geometric numerical integration has recently been exploited to design symplectic accelerated optimization algorithms by simulating the Lagrangian and Hamiltonian systems from the variational framework introduced in Wibisono et al. In this…

This paper is the second in a series devoted to the study of Langevin systems subjected to a continuous time-delayed feedback control. The goal of our previous paper [Phys. Rev. E 91, 042114 (2015)] was to derive second-law-like…