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We consider two point charges in electrostatic interaction between them within the framework of a nonlinear model, associated with QED, that provides finiteness of their field energy. We argue that if the two charges are equal to each other…
A charge conserving approximation scheme determining the excitations of crystalline solids is proposed. Like other such approximations, it relies on "downfolding" of the original microscopic model to a simpler electronic model on the…
Energy is now a first-class design constraint along with performance in all computing settings. Energy predictive modelling based on performance monitoring counts (PMCs) is the leading method used for prediction of energy consumption during…
The counterion-condensation transition at charged cylinders is studied using Monte-Carlo simulation methods. Employing logarithmically rescaled radial coordinates, large system sizes are tractable and the critical behavior is determined by…
The increasing need for energy storage solutions to balance variable renewable energy sources has highlighted the potential of Pumped Thermal Electricity Storage (PTES). In this paper, we investigate the trade-offs between model accuracy…
The electron and photon transport processes in spectroscopy techniques described by the invariant embedding theory is here revisited. We report a convergence method to obtain closed analytical solutions to the 3D integro-differential…
Capacitors are ubiquitous in electronic and electrical devices. In this article, we study -- both theoretically and experimentally -- the charging and discharging of capacitors using active control of a voltage source. The energy of these…
Aiming to approach the thermodynamical properties of hard-core systems by standard molecular dynamics simulation, we propose setting a repulsive constant-force for overlapping particles. That is, the discontinuity of the pair potential is…
The "catastrophe" in solving the Dirac equation for an electron in the field of a point electric charge, which emerges for the charge numbers Z > 137, is removed in this work by effective accounting of finite dimensions of nuclei. For this…
This paper is devoted to presenting a rigorous mathematical derivation for the classical phenomenon in Maxwell's theory that a charged particle moves along a straight line in a constant electromagnetic field if the initial velocity is…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
We present a new Monte Carlo method which couples Path Integral for finite temperature protons with Quantum Monte Carlo for ground state electrons, and we apply it to metallic hydrogen for pressures beyond molecular dissociation. This…
Investigating the correlations between dynamic and static storage properties of nanoporous electrodes is beneficial for further progress of supercapacitors-based technologies. While the dependence of the capacitance on the pores' sizes is…
This paper is devoted to the analysis of the divergence of the electron self-energy in classical electrodynamics. To do so, we appeal to the theory of distributions and a method for obtaining corresponding extensions. At first sight,…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
We show that the energy levels predicted by a 1/N-expansion method for an N-dimensional Hydrogen atom in a spherical potential are always lower than the exact energy levels but monotonically converge towards their exact eigenstates for…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
Structural properties of a finite number ($N = 2 - 20$) of point charges (classical electrons) confined laterally in a two-dimensional two-minima potential are calculated as a function of the distance ($d$) between the minima. The particles…
Capturing the discontinuous shift by $\Delta$ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap, $E_\mathrm{g}$, from the Kohn-Sham (KS) gap, $\varepsilon_\mathrm{g}$, within KS…
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…