Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Cosine-wave jellium

We performed adiabatic connection calculations for cosine-wave jellium using six values of A 0,0.2,0.4,0.6,0.8,1. The many-body wavefunctions for A > 0 were optimized by fixed-density variance minimization using 10000 independent N—electron configurations at each A. These configurations were regenerated several times. The weight factor in expression (27) was set equal... [Pg.199]

To compute the interacting RPA density-response function of equation (32), we follow the method described in Ref. [66]. We first assume that n(z) vanishes at a distance Zq from either jellium edge [67], and expand the wave functions (<) in a Fourier sine series. We then introduce a double-cosine Fourier representation for the density-response function, and find explicit expressions for the stopping power of equation (36) in terms of the Fourier coefficients of the density-response function [57]. We take the wave functions <)),(7) to be the eigenfunctions of a one-dimensional local-density approximation (LDA) Hamiltonian with use of the Perdew-Zunger parametrization [68] of the Quantum Monte Carlo xc energy of a uniform FEG [69]. [Pg.267]


See other pages where Cosine-wave jellium is mentioned: [Pg.189]    [Pg.196]    [Pg.189]    [Pg.196]   


SEARCH



Cosin

Cosine waves

Jellium

© 2024 chempedia.info