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In this article we consider likelihood-based estimation of static parameters for a class of partially observed McKean-Vlasov (POMV) diffusion process with discrete-time observations over a fixed time interval. In particular, using the…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
The quasicontinuum approximation is a method to reduce the atomistic degrees of freedom of a crystalline solid by piecewise linear interpolation from representative atoms that are nodes for a finite element triangulation. In regions of the…
Starting from an independent-particle model with a finite and arbitrary set of single-particle energies, we develop an analytical approximation to the many-body level density $\rho_A(E)$ and to particle-hole densities. We use exact…
The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…
We introduce machine learning models of quantum mechanical observables of atoms in molecules. Instant out-of-sample predictions for proton and carbon nuclear chemical shifts, atomic core level excitations, and forces on atoms reach…
An application of approximate transformation groups to study dynamics of a system with distinct time scales is discussed. The utilization of the Krylov-Bogoliubov-Mitropolsky method of averaging to find solutions of the Lie equations is…
The present paper focuses on the high-mass star-forming region G23.01-0.41. Methods: Using the VLBA and the EVN arrays, we conducted phase-referenced observations of the three most powerful maser species in G23.01-0.41: H2O at 22.2 GHz (4…
Inspired by so-called TVD limiter-based second-order schemes for hyperbolic conservation laws, we develop a second-order accurate numerical method for multi-dimensional aggregation equations. The method allows for simulations to be…
We propose a one-stage framework for real-time multi-person 3D human mesh estimation from a single RGB image. While current one-stage methods, which follow a DETR-style pipeline, achieve state-of-the-art (SOTA) performance with…
We propose a procedure for estimating the parameters of the Mittag-Leffler (ML) and the generalized Mittag-Leffler (GML) distributions. The algorithm is less restrictive, computationally simple, and necessary to make these models usable in…
We present an interferometric survey of the 44 GHz class I methanol maser transition toward a sample of 69 sources consisting of High Mass Protostellar Object candidates and Ultracompact (UC) H II regions. We found a 38% detection rate (16…
The use of momentum in stochastic gradient methods has become a widespread practice in machine learning. Different variants of momentum, including heavy-ball momentum, Nesterov's accelerated gradient (NAG), and quasi-hyperbolic momentum…
For accurate determination of particle masses accurate knowledge of the momentum scale of the detectors is crucial. The procedure used to calibrate the momentum scale of the LHCb spectrometer is described and illustrated using the…
We consider a composite medium, which consists of a homogeneous matrix containing a statistically homogeneous set of multimodal spherical inclusions. This model is used to represent the morphology of heterogeneous solid propellants (HSP)…
In this work we introduce an open-ended question benchmark, ALDbench, to evaluate the performance of large language models (LLMs) in materials synthesis, and in particular in the field of atomic layer deposition, a thin film growth…
The Lagrange-mesh method is a very accurate procedure to compute eigenvalues and eigenfunctions of a two-body quantum equation. The method requires only the evaluation of the potential at some mesh points in the configuration space. It is…
The microscopic calculation of nuclear level densities in the presence of correlations is a difficult many-body problem. The shell model Monte Carlo method provides a powerful technique to carry out such calculations using the framework of…
In two phase materials, each phase having a non-local response in time, it has been found that for some driving fields the response somehow untangles at specific times, and allows one to directly infer useful information about the geometry…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…