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A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the molecular geometry. Using Gaussian…
Metallic spin glass systems, such as dilute magnetic alloys, are characterized by randomly distributed local moments coupled to each other through a long-range electron-mediated effective interaction. We present a scalable machine learning…
Using molecular dynamics simulations we study the out of equilibrium dynamic correlations in a model glass-forming liquid. The system is quenched from a high temperature to a temperature below its glass transition temperature and the decay…
We propose a technique of compensating the spurious reflections implied by the multiple-scattering (MS) method, commonly used for analyzing finite photonic crystal (PC) systems, to obtain exact values of characteristic parameters, such as…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
In the present paper we analyze the critical properties of a quantum spherical spin glass model with short range, random interactions. Since the model allows for rigorous detailed calculations, we can show how the effective partition…
We have studied numerically the states reached in a quench from various temperatures in the one-dimensional fully-connected Kotliar, Anderson and Stein Ising spin glass model. This is a model where there are long-range interactions between…
This paper proposes a unified theoretical framework based on the Kolmogorov-Arnold representation theorem and kernel methods. By analyzing the mathematical relationship among kernels, B-spline basis functions in Kolmogorov-Arnold Networks…
We investigate by atomistic simulations the memory behavior a model glass subjected to random driving protocols. The training consists of a random walk of forward and/or backward shearing sequences bounded by a maximal shear strain of…
Employing the invariant embedding principle for the electron backscattering function, we present a scheme for constructing an electron surface scattering kernel to be used in the boundary condition for the electron Boltzmann equation of a…
We demonstrate a "membrane in the middle" optomechanical system using a silicon nitride membrane patterned as a subwavelength grating. The grating has a reflectivity of over 99.8%, effectively creating two sub-cavities, with free spectral…
We investigate the effects of W incorporation into Cu-Zr thin film metallic glasses using molecular dynamics (MD) simulations combined with magnetron sputtering. All studies are carried out in the whole range of W concentrations (0 to 100…
The asymptotic mutual information (MI) analysis for multiple-input multiple-output (MIMO) systems over double-scattering channels has achieved engaging results, but the convergence rates of the mean, variance, and the distribution of the MI…
Real structural glasses form through various out-of-equilibrium processes, including temperature quenches, rapid compression, shear, and aging. Each of these processes should be formally understandable within the recently formulated…
In this paper we investigate the problem of estimating the regression function in models with correlated observations. The data is obtained from several experimental units each of them forms a time series. We propose a new estimator based…
We investigate the dynamics of a glass forming 2D colloidal mixture and show the existence of collective motions of the particles. We introduce a mean square displacement MSD with respect to the nearest neighbors which shows remarkable…
The atomic structure of Ni64.5Zr35.5 metallic glass has been investigated by molecular dynamics (MD) simulations. The calculated structure factors from the MD glassy sample at room temperature agree well with the X-ray diffraction (XRD) and…
We analyse an N-body simulation of the Small Magellanic Cloud (SMC), that of Gardiner & Noguchi (1996) to determine its microlensing statistics. We find that the optical depth due to self-lensing in the simulation is low, 0.4 x 10^{-7}, but…
Kernel techniques are among the most popular and flexible approaches in data science allowing to represent probability measures without loss of information under mild conditions. The resulting mapping called mean embedding gives rise to a…
Binary Cu-Zr system is a representative bulk glassformer demonstrating high glass forming ability due to pronounced icosahedral local ordering. From the first glance, Ni-Zr system is the most natural object to expect the same behavior…