Related papers: Studies on optimizing potential energy functions f…
The diffusion of finite-size hard-core interacting particles in two- or three-dimensional confined domains is considered in the limit that the confinement dimensions become comparable to the particle's dimensions. The result is a nonlinear…
The electron induced production of positrons is a multi-parameter problem which combines elementary physics processes with complex collection systems. The optimization of this technique for 120~MeV and 1000~MeV electron beam kinetic…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
Extensive studies in the past have focused on precise calculations of the nonlinear-optical susceptibility of thousands of molecules. In this work, we use the broader approach of considering how geometry and symmetry alone play a role. We…
The paper deals with the determination of integral functional quality for control system of generalized linear dynamic object with exponential activation function by solving the inverse problem of dynamic programming. The obtained…
An efficient integral equation based solver is constructed for the electrostatic problem on domains with cuboidal inclusions. It can be used to compute the polarizability of a dielectric cube in a dielectric background medium at virtually…
Characterizing the ultimate rates of entanglement distribution is essential for both foundational research and the practical deployment of quantum technologies. To investigate these limits, we introduce an erasure-Pauli channel model…
We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…
A generalized definition of superpotential has proposed, which connects two one-dimensional potentials $V_{1}$ and $V_{2}$ with discrete energy spectra completely and where: 1) energy of factorization equals to arbitrary level of spectrum…
Supercapacitors are increasingly used as energy storage elements. Unlike batteries, their state of charge has a considerable influence on their voltage in normal operation, allowing them to work from zero to their maximum voltage. In this…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
The role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and fourth-order derivatives of the total…
We introduce a definition of the electromagnetic chirality of an object and show that it has an upper bound. Reciprocal objects attain the upper bound if and only if they are transparent for all the fields of one polarization handedness…
We review the algebraic definition of the efficiency of a polarization modulation scheme, which is commonly adopted for solar and stellar spectro-polarimetry applications, and generalize it to allow distinct states of the modulation cycle…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
This article is devoted to the study of spectral optimisation for inhomogeneous plates. In particular, we optimise the first eigenvalue of a vibrating plate with respect to its thickness and/or density. Our result is threefold. First, we…
Inspired by the Hardy-Littlewood maximal function, we propose a novel pooling strategy which is called maxfun pooling. It is presented both as a viable alternative to some of the most popular pooling functions, such as max pooling and…
A double-well energy expressed as a minimum of two quadratic functions, called phase energies, is studied with taking into account the minimization of the corresponding integral functional. Such integral, as being not sequentially weakly…
A shape optimization problem arising from the optimal reinforcement of a membrane by means of one-dimensional stiffeners or from the fastest cooling of a two-dimensional object by means of ``conducting wires'' is considered. The criterion…