相关论文: Modeling of disordered materials: radial distribut…
Intrinsically disordered proteins (IDPs) do not possess well-defined three-dimensional structures in solution under physiological conditions. We develop all-atom, united-atom, and coarse-grained Langevin dynamics simulations for the IDP…
In this paper we report the development of the design verification model (DVM) of Rb atomic frequency standard. The Rb atomic frequency standard or clock has two distinct parts. One is the Physics Package where the hyperfine transitions…
The vibrational spectra of glass formers follow different laws with respect to crystals. A rationale for their anomalous behaviour is provided by the euclidean random matrix theory. Experiments on glass formers at different densities might…
Conditional diffusion probabilistic models can model the distribution of natural images and can generate diverse and realistic samples based on given conditions. However, oftentimes their results can be unrealistic with observable color…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
From a geometric perspective most nonlinear binary classification algorithms, including state of the art versions of Support Vector Machine (SVM) and Radial Basis Function Network (RBFN) classifiers, and are based on the idea of…
Modal methods for simulating vibrations of strings, membranes, and plates are widely used in acoustics and physically informed audio synthesis. However, traditional implementations, particularly for non-linear models like the von K\'arm\'an…
The irradiation represents a useful tool for determining the characteristics of defects in semiconductors as well as a method to evaluate their degradation, fact with important technological consequences. In this contribution, starting from…
Simulating a Gaussian process requires sampling from a high-dimensional Gaussian distribution, which scales cubically with the number of sample locations. Spectral methods address this challenge by exploiting the Fourier representation,…
Explicit algebraic expressions for the expansion of the vibrational matrix elements in series of matrix elements on the wave functions of the ground vibrational state have been obtained for arbitrary sufficiently differentiable functions of…
In this study, we consider the experimentally-obtained, periodically-forced response of a nonlinear structure in the presence of process noise. Control-based continuation is used to measure both the stable and unstable periodic solutions…
Raman spectroscopy is an important tool in the study of vibrational properties and composition of molecules, peptides and even proteins. Raman spectra can be simulated based on the change of the electronic polarizability with vibrations,…
Diffusion-based models have achieved notable empirical successes in reinforcement learning (RL) due to their expressiveness in modeling complex distributions. Despite existing methods being promising, the key challenge of extending existing…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
We study a class of elastic systems described by a (hyperbolic) partial differential equation. Our working example is the equation of a vibrating string subject to linear disturbance. The main goal is to establish conditions for…
An important aspect of astrophysical MHD turbulence research is developing diagnostics to connect simulations with the observable universe. Turbulent systems are by definition structurally complex in all fluid variables (density, velocity,…
Vibrational properties of molecules are of widespread interest and importance in chemistry and biochemistry. The reliability of widely employed approximate computational methods is questioned here against the complex experimental spectrum…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
We investigate the vibrational properties of topologically disordered materials by analytically studying particles that harmonically oscillate around random positions. Exploiting classical field theory in the thermodynamic limit at $T=0$,…
Anomalous-diffusion, the departure of the spreading dynamics of diffusing particles from the traditional law of Brownian-motion, is a signature feature of a large number of complex soft-matter and biological systems. Anomalous-diffusion…