相关论文: Accelerated sampling by infinite swapping of path …

To harness the true potential of topological insulators as quantum materials for information processing, it is imperative to maximise topological surface state conduction, while simulateneously improving their quantum coherence. However,…

The sliding mode approach is recognized as an efficient tool for treating the chattering behavior in hybrid systems. However, the amplitude of chattering, by its nature, is proportional to magnitude of discontinuous control. A possible…

We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…

Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…

By controlling in real-time the variance of the radiation pressure exerted on an optically trapped microsphere, we engineer temperature protocols that shortcut thermal relaxation when transferring the microsphere from one thermal…

We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on collective variable biasing and on tempering, and offer both historical and contemporary perspectives. In…

This paper considers optimal control of dynamical systems which are represented by nonlinear stochastic differential equations. It is well-known that the optimal control policy for this problem can be obtained as a function of a value…

Systems with long-range interactions display a short-time relaxation towards Quasi Stationary States (QSS) whose lifetime increases with the system size. In the paradigmatic Hamiltonian Mean-field Model (HMF) out-of-equilibrium phase…

The maximum-entropy sampling problem is the NP-hard problem of maximizing the (log) determinant of an order-$s$ principle submatrix of a given order $n$ covariance matrix $C$. Exact algorithms are based on a branch-and-bound framework. The…

The deterministic many-interacting-worlds method proposed in 2014 showed potential among the numerous interpretation of quantum mechanics. The successful application of this method in harmonic oscillator has been promoted for a long time.…

We investigate the possibility to suppress interactions between a finite dimensional system and an infinite dimensional environment through a fast sequence of unitary kicks on the finite dimensional system. This method, called dynamical…

We prove that the time required for sustained information scrambling in any Hamiltonian quantum system is universally at least logarithmic in the entanglement entropy of scrambled states. This addresses two foundational problems in…

Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting with metal surfaces. It is capable of modelling the…

The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of landscapes enhanced sampling methods are used. While many such methods…

The aim of this paper is to establish exponential mixing of frame flow for the measure of maximal entropy on a convex cocompact hyperbolic manifold. Consequences include results on the decay of matrix coefficients and on effective…

In this work, we describe various improved implementations of the mapping approach to surface hopping (MASH) for simulating nonadiabatic dynamics. These include time-reversible and piecewise-continuous integrators, which is only formally…

We propose and study a model for the equilibrium statistical mechanics of a pressurised semiflexible polymer ring. The Hamiltonian has a term which couples to the algebraic area of the ring and a term which accounts for bending…

Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…

Recently, spatial photonic Ising machines (SPIMs) have demonstrated the abilities to compute the Ising Hamiltonian of large-scale spin systems, with the advantages of ultrafast speed and high power efficiency. However, such optical…

Normal molecular dynamics simulations are usually unable to simulate chemical reactions due to the low probability of forming the transition state. Therefore, enhanced sampling methods are implemented to accelerate the occurrence of…