Journal ArticleDOI
The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TLDR
In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.Abstract:
A scheme that reduces the calculations of ground-state properties of systems of interacting particles exactly to the solution of single-particle Hartree-type equations has obvious advantages. It is not surprising, then, that the density functional formalism, which provides a way of doing this, has received much attention in the past two decades. The quality of the energy surfaces calculated using a simple local-density approximation for exchange and correlation exceeds by far the original expectations. In this work, the authors survey the formalism and some of its applications (in particular to atoms and small molecules) and discuss the reasons for the successes and failures of the local-density approximation and some of its modifications.read more
Citations
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew D. Segall,Philip J. D. Lindan,Matt Probert,Chris J. Pickard,P. J. Hasnip,Stewart J. Clark,Mike C. Payne +6 more
TL;DR: The basics of the suject are looked at, a brief review of the theory is given, examining the strengths and weaknesses of its implementation, and some of the ways simulators approach problems are illustrated through a small case study.
Journal ArticleDOI
An all‐electron numerical method for solving the local density functional for polyatomic molecules
TL;DR: In this paper, a method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results using fast convergent threedimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method.
Journal ArticleDOI
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Jens K. Nørskov,Jan Rossmeisl,and Ashildur Logadottir,L. Lindqvist,John R. Kitchin,Thomas Bligaard,Hannes Jónsson +6 more
TL;DR: In this paper, the stability of reaction intermediates of electrochemical processes on the basis of electronic structure calculations was analyzed and a detailed description of the free energy landscape of the electrochemical oxygen reduction reaction over Pt(111) as a function of applied bias was presented.
Journal ArticleDOI
Phonons and related crystal properties from density-functional perturbation theory
TL;DR: In this paper, the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method, is reviewed.
References
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Journal ArticleDOI
Random Matrices in Physics
TL;DR: In this paper, the authors focus on the crossroads of von Neumann's principal interests: it deals with matrices of very large dimensions in which he became interested in connection with his development of computers, and it resembles statistical mechanics, to which he contributed most among the physical theories.
Journal ArticleDOI
Improved Lower Bound on the Indirect Coulomb Energy
Elliott H. Lieb,Stephen Oxford +1 more
TL;DR: For a Coulomb system of particles of charge e, it has been shown that the indirect part of the repulsive Coulomb energy (exchange plus correlation energy) has a lower bound of the form Ce 2/3 ∫ ρ (x) 4/3 dx, where ρ is the single particle charge density.
Journal ArticleDOI
Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works
David C. Langreth,John P. Perdew +1 more
TL;DR: In this article, a wave-vector analysis of the gradient coefficient for the exchange-correlation energy of a non-uniform electronic system is presented, and it is shown that the majority of the contribution comes from a very small but universal region of $\stackrel{\ensuremath{\rightarrow}}{\mathrm{k}}$ space near the origin.
Journal ArticleDOI
Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle Potentialfunktion
TL;DR: In this paper, the Austauschenergiedichte betragt γ ≥ p/Z durch eine universelle, von der Ordnungszahl unabhangige Funktion beschrieben werden konnen, wenn man als unabhangigen Variable die zum Abstandr vom Kern proportionale Grossex=r/μ einfuhrt.
Journal ArticleDOI
Correlation Energy of a Free Electron Gas
P. Nozières,David Pines +1 more
TL;DR: The limits of validity of the correlation energy calculations in the regions of high density, low density, and actual metallic electron densities are discussed in this article, where it is shown that the high-density calculation of Gell-Mann and Brueckner is valid for Ω( √ 1/ √ 2 ) while the low-density calculations of Wigner and Wachman are valid for √ √ 3/√ 2/∆.