Related papers: Self-consistent potential correction for charged p…
Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…
Jellium correction on the fissionability parameter is estimated within a Liquid Drop Model of the charged metallic cluster. This correction modifies the critical condition of fission and, it becomes relevant for small multicharged clusters.
The scalar, vector, and tensor components of the (generalized) deuteron electric polarizability are calculated, as well as their logarithmic modifications. Several of these quantities arise in the treatment of the nuclear corrections to the…
In an attempt to quantify the role of polydispersity in colloidal suspensions, we present an efficient implementation of the renormalized jellium model for a mixture of spherical charged colloids. The different species may have different…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
Nowadays, there is growing interest in using superconducting wires or tapes for the design and manufacture of devices such as cables, coils, rotating machinery, transformers and fault current limiters among others. Their high current…
In this work, we have shown the important role of the finite-size correction to the work function in predicting the correct positions of the centroid of excess charge in positively charged simple metal clusters with different $r_s$ values…
A consistent device model to describe current-voltage characteristics of metal/insulator/metal systems is developed. In this model the insulator and the metal electrodes are described within the same theoretical framework by using density…
Energetics and conductance in jellium modelled nanowires are investigated using the local-density-functional-based shell correction method. In analogy with studies of other finite-size fermion systems, e.g., simple-metal clusters or He-3…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…
We study the loop corrections to potentials of complex or coupled real scalar fields used in cosmology to account for dark energy, dark matter or dark fluid. We show that the SUGRA quintessence and dark matter scalar field potentials are…
When a system which contains a dipole, and whose dimensionality is less than three, is studied in a code which imposes periodic boundary conditions in all three dimensions, an artificial electric field arises which keeps the potential…
We present a theoretical analysis of the one-loop effective potential of a self-interacting real scalar field in the presence of two parallel conducting plates with geometric roughness. Using WKB methods to evaluate the spectral density of…
We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
This letter proposes an enhanced sufficient battery model (ESBM) as well as a binary search algorithm for a sharp inner-approximation of the aggregate flexibility of thermostatically controlled load (TCL) arrays. Compared with the previous…
In this paper, we have considered the mechanical stability of a jellium system in the presence of spin degrees of freedom and have generalized the stabilized jellium model, introduced by J. P. Perdew, H. Q. Tran, and E. D. Smith [Phys. Rev.…
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies of charged defects. However, strong oscillations of this…