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
Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states
TL;DR: In this article, a basis set of double-zeta plus polarization quality is used to calculate the intensity distributions for the associated electronic transitions of the C 3 molecule, and potential curves are obtained for the symmetric stretch and bending and antisymmetric stretch vibrational coordinates for the ground and 3σ u → l π g 3,1 Π u excited states of this system.
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Inequivalence of the physical and Kohn-Sham Fermi surfaces.
TL;DR: Une solution exacte de l'equation de Kohn-Sham de la theorie de la fonctionnelle de densite, qui donne la distribution correcte de la densite physique d'un systeme d'electrons en interaction, donne egalement la surface de Fermi.
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What can be learned about high-tc from local density theory
TL;DR: The significance of local density band structure results for high T c compounds is discussed in this article, where it is pointed out that straightforward application of this method can be misleading because of the correlated nature of these materials.
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Equilibrium Geometries and Electronic Structures of Small Sodium Clusters
TL;DR: In this paper, self-consistent local spin density calculations were performed for the first time to obtain the equilibrium geometries of the sodium clusters in two and three dimensions, without making any a priori assumptions.
Journal ArticleDOI
Absorption spectra of matrix‐isolated alkaline earth metal diatomic molecules
Abstract: Mg, Ca, and Sr atoms were codeposited with argon and krypton at 10 K for optical absorption investigation of the van der Waals diatomic molecules. Very strong and weak structured absorptions were observed for Mg2 at 367 and 444 nm, respectively. An unstructured 507 nm and a strong structured 648 nm absorption were found for Ca2, and a strong structured 710 nm absorption was observed for Sr2. Intermediate absorptions with intermediate spacings were observed for CaMg, SrMg, and SrCa in mixed‐metal experiments. The strong absorptions are assigned to 1Σ+u(1S+1P) ←1Σ+g(1S+1S) transitions.