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
On the calculation of multiplet energies by the hartree-fock-slater method
TL;DR: In this article, a consistent application of the p1/3 approximation of the Hartree-Fock-Slater method requires the use of one specific procedure, the sum method, for the calculation of the energy of singlet excited states of closed shell molecules.
Journal ArticleDOI
Exchange-correlation energy of a metallic surface: Wave-vector analysis
David C. Langreth,John P. Perdew +1 more
TL;DR: In this paper, the exchange-correlation energy of a jellium metal surface is analyzed in terms of the wavelength of the fluctuations that contribute to it, using a three-dimensional scheme different from that used by other authors.
Journal ArticleDOI
Simplified method for calculating the energy of weakly interacting fragments
TL;DR: The method is applicable whenever the electron density of the coupled fragments does not deviate too markedly from a sum of isolated fragment densities and is particularly appropriate when full density-functional calculations are tractable for the isolated fragments but difficult for the coupled system.
Journal ArticleDOI
The exchange-correlation energy of a metallic surface
David C. Langreth,John P. Perdew +1 more
TL;DR: In this article, the exchange-correlation energy of a metal surface is analyzed in terms of the wavelength of the fluctuations which contribute to it, and a scheme is proposed to interpolate between the shortwavelength region properly described by the local density functional approximation and the long-wavelength regions for which an exact limiting form is established.
Journal ArticleDOI
Thomas-fermi and related theories of atoms and molecules
TL;DR: In this paper, a summary of what is know rigorously about Thomas-Fermi (TF) theory with and without the Dirac and von Weizsacker corrections is given.