We consider the system of two interacting atoms confined in axially symmetric harmonic trap. Within the pseudopotential approximation, we solve the Schrödinger equation exactly, discussing the limits of quasi-oneand quasi-two-dimensional geometries. Finally, we discuss the application of an energy-dependent pseudopotential, which allows us to extend the validity of our results to the case of ti...

An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify the usual Berry-phase expression, and also give rise to a second term that takes the form of a conventional expectation value.

Surface modification technology by controlling the surface wettability or applying micro/nano-structures to enhance boiling heat transfer performance has attracted a great deal of interest in recent years. Abundant experiments were performed investigate processes on modified surfaces, and lots experimental data as well reliable conclusions obtained. With advantages saving costs time, numerical ...

We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at level Bethe-Salpeter equation (BSE) within Green's functions theory. show that norm-conserving pseudopotentials are reliable accurate not only for valence, but also semicore electron excitations. In order to validate our approac...

If the electronic structure of a given material is known, then many physical and chemical properties can be accurately determined without resorting to experiment. However, determining the electronic structure of a realistic material is a difficult numerical problem. The chief obstacle faced by computational materials and computer scientists is obtaining a highly accurate solution to a complex e...

We present a detailed study of the electronic properties of CdSe nanocrystals in the absence and presence of a dielectric medium. The electronic structure of the nanocrystal is modeled within the framework of the empirical pseudopotential method. We use a real-space grid representation of the wave function, and obtain the eigenvalues and eigenstates of the one-electron Hamiltonian using a sligh...

We address the outstanding problem of electron pairing in presence strong Coulomb repulsion at small to moderate values parameter, ${r}_{s}\ensuremath{\lesssim}2$, and demonstrate that pseudopotential framework is fundamentally biased uncontrolled. Instead, one has break net result into two distinctively different effects: Fermi liquid renormalization factor change effective low-energy coupling...

The prevailing structural paradigm for the aqueous electron is that of an s-like ground-state wave function that inhabits a quasi-spherical solvent cavity, a viewpoint that is supported by numerous atomistic simulations using various one-electron pseudopotential models. This conceptual picture has recently been challenged, however, on the basis of results obtained from a new electron-water pseu...