Simple General-Model Pseudopotential

Abstract

We propose a simple general-model pseudopotential, which is in good agreement with the real potential of metal ions, especially in the range q** 2&p # fitted while ^2, according to Eq. (4), can be found. Interaction between ions and conduction electrons in metals occurs through the central symmetric nonlocal pseudopotential w{r). 1 Sham 2 has indicated that the nonlocal pseudopotential can be replaced by an effective local potential having the advantage of considerably simplifying the computations. The aim of this work was to find a model local pseudopotential which could give good real-potential approximations for all simple metals.Considering the metal potential structure we have concluded that it would be interesting to unify the Coulomb potential which occurs due to the Ze core and the potential component which arises from the Pauli repulsion exerted by the bound electrons. We have found that the following mathematical form was the most suitable to describe the known potential structure, i.e., to favor the Coulomb component in the range of small wave numbers and, at the same time, to change it by further decreasing the oscillating potential in the range of large wave numbers:

Pomegranate (Punica granatum): a natural source for the development of therapeutic compositions of food supplements with anticancer activities based on electron acceptor molecular characteristics

“…These values correspond to the EIIP [23][24][25], and this value determines the electronic properties of amino acids that are responsible for their intermolecular interactions [21]. The values of the EIIP for amino acids are given in Table 1.…”

“…We previously found [21,22] that EIIP can be determined for organic molecules by the following simple equation derived from the "general model pseudopotential" [23][24][25], …”

Thymopoietins and long postsynaptic neurotoxins share common information in their primary structures

“…The value of the EIlP corresponding to an organic molecule can be determined using the following expression derived from the general model pseudopotential [18,19] DNA, RNA and proteins can be considered as informational macromolecules. The information they carry is stored in their primary structures and is coded by the distribution of their constitutive elements (nucleotides or amino acids).…”

Superconducting state parameters of binary metallic glasses

“…Recently, Vora et al [4][5][6][7][8][9][10][11][12][13][14][15][16][17] have studied the SSPs of some metals, in based binary alloys, alkali-alkali binary alloys, Cu 100− Zr metallic glasses and a large number of metallic glasses based on the various elements of the periodic table and using a single parametric model potential formalism. The SSPs of Ca 70 Mg 30 metallic glass have been reported by Gupta et al [23] and Sharma et al [24]. The study of SSPs on Mg 70 Zn 30 glass was made by Agarwal et al [25] and Gupta et al [26].…”

“…They have used Ashcroft's empty core (EMC) model potential [28] in the computation of the SSPs. The screening dependence of the SSPs of Ca 70 Mg 30 metallic glass has been studied by Sharma and Sharma [27] using Ashcroft's empty core (EMC) model potential [28], Sharma and Kachhava's linear potential [29] and Veljkovic and Slavic [30] model potential. The theoretical investigation of the SSPs of Cu-Zr metallic glasses has been reported by Sharma et al.…”