Related papers: Atomistic simulations of rare events using gentles…
The dynamic behavior of a partially wetting polymer droplet driven over a nanostructured interface is studied using molecular dynamics simulations. We consider the bead-spring model to represent a polymeric liquid that partially wets a…
Gradient-related first-order methods have become the workhorse of large-scale numerical optimization problems. Many of these problems involve nonconvex objective functions with multiple saddle points, which necessitates an understanding of…
The Cahn-Hilliard equation is the most common model to describe phase separation processes of a mixture of two components. For a better description of short-range interactions of the material with the solid wall, various dynamic boundary…
Rarefied gas effects are of critical importance for the aerodynamic performance of hypersonic vehicles operating at high altitudes. In these scenarios, conventional computational fluid dynamics (CFD) solvers break down as the linear…
We report a detailed study of the stationary points (zero-force points) of the potential energy surface (PES) of a model structural glassformer. We compare stationary points found with two different algorithms (eigenvector following and…
A variant of consensus based distributed gradient descent (\textbf{DGD}) is studied for finite sums of smooth but possibly non-convex functions. In particular, the local gradient term in the fixed step-size iteration of each agent is…
In this paper we present an algorithm which allows single-stage direct Langevin dynamics simulations of transitions over arbitrary high energy barriers employing the concept of the energy-dependent temperature (EDT). In our algorithm,…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
One-dimensional hard rod gases are explicitly constructed as the limits of discrete systems: exclusion processes involving particles of arbitrary length. Those continuum many-body systems in general do not exhibit the same hydrodynamic…
High-dimensional non-convex optimization problems in engineering design, control, and learning are often hindered by saddle points, flat plateaus, and strongly anisotropic curvature. This paper develops a unified, curvature-adaptive…
We study the convergence properties and escape dynamics of Stochastic Gradient Descent (SGD) in one-dimensional landscapes, separately considering infinite- and finite-variance noise. Our main focus is to identify the time scales on which…
One-dimensional integrable and quasi-integrable systems display, on macroscopic scales, a universal form of transport known as Generalized Hydrodynamics (GHD). In its standard Euler-scale formulation, GHD mirrors the equations of a…
Computational modeling is usually applied to aid experimental exploration of advanced materials to better understand the fundamental plasticity mechanisms during mechanical testing. In this work, we perform Molecular dynamics (MD)…
Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…
The dynamics of many atomic systems is controlled by activated events taking place on a time scale which is long compared to that associated with thermal vibrations. This often places problems of interest outside the range of standard…
The modern theory of rare events is grounded in near equilibrium ideas, however many systems of modern interest are sufficiently far from equilibrium that traditional approaches do not apply. Using the recently developed variational path…
Sampling the phase space of molecular systems -- and, more generally, of complex systems effectively modeled by stochastic differential equations -- is a crucial modeling step in many fields, from protein folding to materials discovery.…
We address a challenge of active flow control: the optimization of many actuation parameters guaranteeing fast convergence and avoiding suboptimal local minima. This challenge is addressed by a new optimizer, called explorative gradient…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
Due to its non-crystalline nature, the glassy state has remained one the most exciting scientific challenges. To study such materials, Molecular Dynamics (MD) simulations have been extensively used because they provide a direct view into…