相关论文: A perturbative solution to metadynamics ordinary d…

Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run…

Harnessing the rich nonlinear dynamics of highly-deformable materials has the potential to unlock the next generation of functional smart materials and devices. However, unlocking such potential requires effective strategies to spatially…

The adoption of detailed mechanisms for chemical kinetics often poses two types of severe challenges: First, the number of degrees of freedom is large; and second, the dynamics is characterized by widely disparate time scales. As a result,…

Electromagnetic metasurfaces offer the capability to realize almost arbitrary power conserving field transformations. These field transformations are governed by the generalized sheet transition conditions, which relate the tangential…

In this paper we will discuss metalearning and how we can go beyond the current classical learning paradigm. We will first address the importance of inductive biases in the learning process and what is at stake: the quantities of data…

We present a molecular simulation method to simultaneously find multiple transition pathways, and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [Phys. Rev. Lett. 109, 020601 (2012)] with multiple paths…

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…

We propose a time-adaptive predictor/multi-corrector method to solve hyperbolic partial differential equations, based on the generalized-$\alpha$ scheme that provides user-control on the numerical dissipation and second-order accuracy in…

We propose an adaptive biasing algorithm aimed at enhancing the sampling of multimodal measures by Langevin dynamics. The underlying idea consists in generalizing the standard adaptive biasing force method commonly used in conjunction with…

A novel perturbative method, proposed by Panda {\it et al.} [1] to solve the Helmholtz equation in two dimensions, is extended to three dimensions for general boundary surfaces. Although a few numerical works are available in the literature…

Machine learning methods have found novel application areas in various disciplines as they offer low-computational cost solutions to complex problems. Recently, metasurface design has joined among these applications, and neural networks…

Metasurfaces, with their ability to control electromagnetic waves, hold immense potential in optical device design, especially for applications requiring precise control over dispersion. This work introduces an approach to dispersion…

It is known that some equations of differential geometry are derived from variational principle in form of Euler-Lagrange equations. The equations of geodesic flow in Riemannian geometry is an example. Conversely, having Lagrangian…

Transition interface sampling (TIS) and replica exchange TIS (RETIS) are powerful methods for computing rates of rare events inaccessible to straightforward molecular dynamics (MD) simulations. Path reweighting extends their output,…

In analogy with electromagnetic networks which connect multiple input-output ports, metasurfaces can be considered as multi-port devices capable of providing different functionalities for waves of different polarizations illuminating the…

Diffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling because they are often slower than molecular…

An efficient method for solving large nonlinear problems combines Newton solvers and Domain Decomposition Methods (DDM). In the DDM framework, the boundary conditions can be chosen to be primal, dual or mixed. The mixed approach presents…

Providing dry solid contacts with on-demand macroscale frictional behaviour remains a formidable challenge in tribology, haptics or robotics. Metainterfaces created from surfaces with engineered asperity-based topographies can achieve such…

Metamaterials are artificially engineered structures that manipulate electromagnetic waves, having optical properties absent in natural materials. Recently, machine learning for the inverse design of metamaterials has drawn attention.…

Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limited timescale of a few microseconds is a significant…