相关论文: Modeling of disordered materials: radial distribut…

We experimentally study the mixing of binary granular systems in a horizontal rotating cylinder. When materials have the same size and differ by dynamic angle of repose only, we observe an axial transport of matter that generates transient…

Molecular simulations and biophysical experiments can be used to provide independent and complementary insights into the molecular origin of biological processes. A particularly useful strategy is to use molecular simulations as a modelling…

Given samples from an unknown multivariate distribution $p$, is it possible to distinguish whether $p$ is the product of its marginals versus $p$ being far from every product distribution? Similarly, is it possible to distinguish whether…

Disorder and homogeneity are two concepts that refer to spatial variation of the system potential. In condensed-matter systems disorder is typically divided into two types; those with local parameters varying from site to site (diagonal…

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving electron transfer has been a longstanding challenge for theory. Here, we tackle this problem by first constructing high-dimensional neural network…

Accurate material modeling is crucial for achieving photorealistic rendering, bridging the gap between computer-generated imagery and real-world photographs. While traditional approaches rely on tabulated BRDF data, recent work has shifted…

We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…

Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…

We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…

Motivated by the concept of partial ergodicity, we present an alternative description of covalent and ionic glassy solids as statistical ensembles of crystalline local minima on the potential energy surface. We show analytically that the…

We investigate the recovery dynamics of healthy cardiac activity after physical exertion using multimodal biosignals recorded with a polycardiograph. Multifractal features derived from the singularity spectrum capture the scale-invariant…

We derive an improved version of the recursive Green's function formalism (RGF), which is a standard tool in the quantum transport theory. We consider the case of disordered quasi one-dimensional materials where the disorder is applied in…

Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…

Machine learning over-fitting caused by data scarcity greatly limits the application of machine learning for molecules. Due to manufacturing processes difference, big data is not always rendered available through computational chemistry…

A simple phenomenological model of a binary granular mixture is developed and investigated numerically. We attempt to model the experimental system of [1,2] where a horizontally vibrated binary monolayer was found to exhibit a transition…

Modern data-driven control applications call for flexible nonlinear models that are amenable to principled controller synthesis and realtime feedback. Many nonlinear dynamical systems of interest are control affine. We propose two novel…

Silicene is the counterpart of graphene and its potential applications as a part of the current electronics, based in silicon, make it a very important system to study. We perform molecular dynamics simulations and analyze the structure of…

There are three equivalent ways of representing two jointly observed real-valued signals: as a bivariate vector signal, as a single complex-valued signal, or as two analytic signals known as the rotary components. Each representation has…

Using molecular simulation to aid in the analysis of neutron reflectometry measurements is commonplace. However, reflectometry is a tool to probe large-scale structures, and therefore the use of all-atom simulation may be irrelevant. This…

Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…