Related papers: Accurate Helium-Benzene Potential: from CCSD(T) to…
A phenomenological analysis of the experimental measurements of transverse momentum spectra of identified charged hadrons and strange hyperons in Pb-Pb and Xe-Xe collisions at the LHC is presented. The analysis is based on the relativistic…
Collisions of metastable antiprotonic helium atoms with atoms of the medium induce, among other processes, transitions between hyperfine structure (HFS) states, as well as shifts and broadening of microwave M1 spectral lines. In order to…
This work presents novel discrete event-based simulation algorithms based on the Quantized State System (QSS) numerical methods. QSS provides attractive features for particle transportation processes, in particular a very efficient handling…
We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonics. This statement (checked previously for the interactions…
We consider a problem of extrapolating the collision properties of a large polyatomic molecule A-H to make predictions of the dynamical properties for another molecule related to A-H by the substitution of the H atom with a small molecular…
Exact 2D analytic expressions for E and B fields and their potentials created by a linear beam of relativistic charged particles between infinite perfectly conductive plates and ferromagnetic poles are derived. The solutions are obtained by…
The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was…
The achievement of Bose-Einstein condensation (BEC) in ultracold vapors of alkali atoms has given enormous impulse to the theoretical and experimental study of dilute atomic gases in condensed quantum states inside magnetic traps and…
The potential energy surface (PES) describing the interactions between $\mathrm{Li_{2}(^{1}\Sigma_{u}^{+})}$ and $\mathrm{^{4}He}$ and an extensive study of the energies and structures of a set of small clusters, $\mathrm{Li_{2}(He)_{n}}$,…
Kernel models of potential energy surfaces (PES) for polyatomic molecules are often restricted by a specific choice of the kernel function. This can be avoided by optimizing the complexity of the kernel function. For regression problems…
Machine-learning-based interatomic potential energy surface (PES) models are revolutionizing the field of molecular modeling. However, although much faster than electronic structure schemes, these models suffer from costly computations via…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…
In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…
In this paper, we provide the constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM) to solve Helmholtz equations in heterogeneous medium. This novel multiscale method is specifically designed to overcome…
This article is motivated by studying the interaction of magnetic moments in high entropy alloys (HEAs), which plays an important role in guiding HEA designs in materials science. While first principles simulations can capture magnetic…
To study the energy-dependent characteristics of thermodynamic and hydrodynamic parameters, based on the framework of a multi-source thermal model, we analyze the soft transverse momentum ($p_{T}$) spectra of the charged particles…
We study parameter estimation for interacting particle systems (IPSs) consisting of $N$ weakly interacting multivariate hypoelliptic SDEs. We propose a locally Gaussian approximation of the transition dynamics, carefully designed to address…
The growing complexity of heterogeneous cellular networks (HetNets) has necessitated the need to consider variety of user and base station (BS) configurations for realistic performance evaluation and system design. This is directly…
We investigate the endofullerene system $^3$He@C$_{60}$ with a four-dimensional Potential Energy Surface (PES) to include the three He translational degrees of freedom and C$_{60}$ cage radius. We compare MP2, SCS-MP2, SOS-MP2, RPA@PBE and…