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A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
In this work, we explore the quantum chemical foundations of descriptors for molecular similarity. Such descriptors are key for traversing chemical compound space with machine learning. Our focus is on the Coulomb matrix and on the smooth…
Reliable early detection of lithium-ion battery degradation requires health indicators that are physically interpretable and computable from routine cycler telemetry without access to the degradation region. We introduce…
A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…
The first discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modelling electronic structures is presented. The proposed basis set construction selects Coulomb Sturmian functions using separate upper…
A molecule model is proposed for the description of the properties of the kaonic nuclear cluster (KNC) anti-KNN with the structure N(ant-KN)_(I = 0) and quantum numbers I(J^P) = 1/2(0^-), the large binding energy B^(\exp)_(anti-KNN) =…
If simple guidelines could be established for understanding how quantum interference (QI) can be exploited to control the flow of electricity through single molecules, then new functional molecules, which exploit room-temperature QI could…
We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance $d_0$. To account for variations in distance, we combine AHA with this…
A model of strongly disordered lattice system with long-range Coulomb interactions between localized charge carriers has been considered. The total electronic energy is characterized by the presence of multiple metastable minima (including…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
A measure of how sensitive the entanglement entropy is in a quantum system, has been proposed and its information geometric origin is discussed. It has been demonstrated for two exactly solvable spin systems, that thermodynamic criticality…
We study the electrical conductivity in a nodal-line semimetal with charged impurities. The screening of the Coulomb potential in this system is qualitatively different from what is found in conventional metals or semiconductors, with the…
Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
The surprisingly rich physics of a single Coulomb-blockaded metallic island, when coupled to quantum Hall edge channels, is now well established -- giving rise to charge fractionalization and multi-channel quantum impurity behavior. Here,…
Calculations of transition energies between low-lying states of mercury atom are performed in the frame of combined CI/MBPT2 method. Results of all-electron relativistic calculations (using the Dirac-Coulomb Hamiltonian) are compared with…
A Neural-Networks-based approach is proposed to construct a new type of exchange-correlation functional for density functional theory. It is applied to improve B3LYP functional by taking into account of high-order contributions to the…
In the presence of mass anisotropy, anisotropic interaction, or in-plane magnetic field, quantum Hall droplets can exhibit shape deformation and internal geometrical degree of freedom. We characterize the geometry of quantum Hall states by…
Structural heterogeneity of amorphous solids present difficult challenges that stymie the prediction of plastic events, which are intimately connected to their mechanical behavior. Based on a perturbation analysis of the potential energy…