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
More filters
Journal ArticleDOI
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
More filters
Journal ArticleDOI
The exchange and correlation energy at a metal surface
E. Wikborg,J.E. Inglesfield +1 more
TL;DR: In this article, the change in exchange and correlation energy at a metal surface is calculated in the RPA for the infinite barrier model of a surface, and the electron density of Al is shown to be + 1350 erg/cm 2, which is much less than the values given by approximate solutions of RPA equations.
Journal ArticleDOI
Spectroscopic studies of the SO2 discharge system. I. The microwave spectrum and structure of S2O
TL;DR: In this article, the microwave spectrum of S2O has been reexamined in order to obtain reliable predictions of all rotational transitions up to J=50 in the frequency region 10-130 GHz and to determine the structure of the molecule.
Journal ArticleDOI
Density functional theory of 3d‐transition element atoms
J. Harris,Robert O. Jones +1 more
Journal ArticleDOI
On the nature of the bonding in Cu2—an ab initio viewpoint
TL;DR: In this paper, the existence of both a single bond and a triple bond from Pauling's semi-classical results on Cu2 has been proved using the basis functions from Ref. 1.
Journal ArticleDOI
Anti-Ferromagnetic Moment Formation in the Self-Interaction-Corrected Density Functional Formalism
Axel Svane,O. Gunnarsson +1 more
TL;DR: In this article, the authors show that the self-interaction-corrected (SIC) local spin density (LSD) approximation gives an accurate anti-ferromagnetic moment for the one-, two-and three-dimensional Hubbard models, while the normal LSD approximation greatly underestimates these moments.