相关论文: Accelerated sampling by infinite swapping of path …
Exploring the free-energy landscape along reaction coordinates or system parameters $\lambda$ is central to many studies of high-dimensional model systems in physics, e.g. large molecules or spin glasses. In simulations this usually…
Quadratic trapping potentials are widely used to experimentally probe biopolymers and molecular machines and drive transitions in steered molecular-dynamics simulations. Approximating energy landscapes as locally quadratic, we design…
The simulation of rare events is one of the key problems in atomistic simulations. Towards its solution a plethora of methods have been proposed. Here we combine two such methods metadynamics and inte-grated tempering sampling. In…
We study the dynamics of flexible, semiflexible, and self-avoiding polymer chains moving under a Kramers metastable potential. Due to thermal noise, the polymers, initially placed in the metastable well, can cross the potential barrier, but…
Because of growing interest in temperature-based sampling methods like replica exchange, this note aims to make some observations and raise some potentially important questions which we have not seen addressed sufficiently in the…
While much is known about the entanglement characteristics of ground states, the properties of reduced thermal density matrices have received significantly less attention. Here we investigate the entanglement content of reduced thermal…
Numerical geodynamo simulations with parameters close to an Earth-like regime would be of great interest for understanding the dynamics of the Earth's liquid outer core and the associated geomagnetic field. Such simulations are far too…
This paper focuses on multi-block optimization problems over transport polytopes, which underlie various applications including strongly correlated quantum physics and machine learning. Conventional block coordinate descent-type methods for…
A microscopic model of a surface polymer network - membrane system is introduced, with contact polymer surface interactions that can be either repulsive or attractive and sliplinks of functionality four randomly distributed over the…
We analyse the golden rule limit of the recently proposed isomorphic ring polymer (iso-RP) method. This method aims to combine an exact expression for the quantum mechanical partition function of a system with multiple electronic states…
The light damping hypothesis is usually assumed in structural dynamics since dissipative forces are in general weak with respect to inertial and elastic forces. In this paper a novel numerical method of time integration based on the…
Previously derived "global" thermodynamic speed limit theorems state that increasing the maximum speed with which a system can evolve between two given probability distributions over its states requires the system to produce more entropy in…
The presence of energy barriers in the state space of a physical system can lead to exponentially slow convergence for sampling algorithms like Markov chain Monte Carlo (MCMC). In the classical setting, replica exchange (or parallel…
Mean-field Ring Polymer Molecular Dynamics (MF-RPMD) offers a computationally efficient method for the simulation of reaction rates in multi-level systems. Previous work has established that, to model a nonadiabatic state-to-state reaction…
We provide a perfect sampling algorithm for the hard-sphere model on subsets of $\mathbb{R}^d$ with expected running time linear in the volume under the assumption of strong spatial mixing. A large number of perfect and approximate sampling…
Closed-loop optimal control design for high-dimensional nonlinear systems has been a long-standing challenge. Traditional methods, such as solving the associated Hamilton-Jacobi-Bellman equation, suffer from the curse of dimensionality.…
Asymptotic homogenisation is considered for problems with integral constraints imposed on a slowly-varying microstructure; an insulator with an array of perfectly dielectric inclusions of slowly varying size serves as a paradigm. Although…
In this paper, we accelerate Langevin Monte Carlo sampling from Gibbs measures $\pi\propto \exp(-U)$ by adding a large drift that preserves the invariant measure. For warm-start initial data, we characterize the sharp asymptotic decay rate…
Mixed-integer programming (MIP) research is both mathematically sophisticated and engineering-intensive: testing an algorithmic hypothesis within a branch-and-cut solver requires substantial implementation, debugging, tuning, and…
Sampling Gibbs measures at low temperatures is an important task but computationally challenging. Numerical evidence suggests that the infinite-swapping algorithm (isa) is a promising method. The isa can be seen as an improvement of the…