Web1 ago 1981 · Electronic density profiles and surface energies are calculated for metal surfaces over a wide range of densities in the jellium approximation. The theory makes use of correlated wave functions, which consist of determinants of model single particle orbitals (taken to be solutions for a variational surface potential) modified by a pair correlation … Web出现检索词的位置. 文章任何位置. 位于文章标题
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Web6 set 2024 · S Kurth, JP Perdew, Density-functional correction of random-phase-approximation correlation with results for jellium surface energies. Phys Rev B 59, 10461–10468 (1999). Crossref. Google Scholar. 77. M Methfessel, D Hennig, M Scheffler, Trends of the surface relaxations, surface energies, and work functions of the 4 d … Web6 ago 2024 · Because jellium clusters have a uniform bulk density and because most of the surface energy comes from within, the gradient expansion should be accurate. We find, at bulk density r S = 3, the errors of the surface exchange energy are: LSDA 27%, PBE -11% and PBEsol 2.7%. change photo to jpeg format
Correlated wave function theory of metal surfaces
WebBy using a jellium model surface and a realistic one, the magnetic properties of a single Fe adatom on Al are studied. For the jellium surface the effect of a true semi-infinite solid is … WebU.S. Department of Energy Office of Scientific and Technical Information. Search terms: Advanced search options. ... Webof great importance. The simplest surface, that of the model electron gas “jellium” , provides one of the canonical prob-lems in computational electronic structure: from density-functional theory1 DFT and the Fermi hypernetted-chain method2,3 to the GW approximation4 and quantum Monte Carlo simulations,5,6 the jellium surface has been … hardware testing meaning