Journal ArticleDOI
Quantum-size effect in thin Al(110) slabs
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TLDR
The work function and surface energy for relaxed thin Al(110) slabs using local density-functional theory, first-principles pseudopotentials and a plane-wave basis set were calculated in this paper.About:
This article is published in Surface Science.The article was published on 1999-07-09. It has received 51 citations till now. The article focuses on the topics: Jellium & Surface energy.read more
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Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
TL;DR: In this paper, the authors present an efficient code to perform density-functional theory total energy calculations for materials ranging from insulators to transition metals, using pseudopotentials and a plane-wave basis set.
Journal ArticleDOI
Surface energies, work functions, and surface relaxations of low index metallic surfaces from first principles
TL;DR: In this article, the surface relaxations, surface energies, and work functions of low-index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation were studied.
Journal ArticleDOI
Size dependent interface energy and its applications
TL;DR: In this article, the classic thermodynamics as a powerful traditional theoretical tool is used to model different bulk interface energies and the corresponding size dependences, which is induced by size dependence of coherent energy of atoms within nanocrystals.
Journal ArticleDOI
Theory of quantum size effects in thin Pb(111) films
TL;DR: In this paper, first-principles calculations of Pb (111) films up to 25 monolayers were carried out to study the oscillatory quantum size effects exhibited in the surface energy and work function.
Journal ArticleDOI
Structural, electronic, and magnetic properties of bcc iron surfaces
P. Błoński,Adam Kiejna +1 more
TL;DR: In this paper, the topmost layer relaxations reproduce well the experimental contractions and their variation with the surface crystallographic orientation, and surface roughness, and can be explained in terms of a simple electrostatic picture.
References
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Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
Journal ArticleDOI
A 2dvEv- bit distributed algorithm for the directed Euler trail problem
Wen-Huei Chen,Chuan Yi Tang +1 more
TL;DR: The algorithm can be used as a building block for solving other distributed graph problems, and can be slightly modified to run on a strongly-connected diagraph for generating the existent Euler trail or to report that no Euler trails exist.
Journal ArticleDOI
Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.
Journal Article
The ground state of the electron gas by a stochastic method
TL;DR: The results of the election were reported by the National Resource for Computing in Chemistry (NCI) as discussed by the authors, a non-profit organization for information technology in the chemical industry, which is based at the Berkeley Lab.
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