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
Correction for Self-interaction in the Thomas-Fermi Potential with Application to f Electrons in Atoms
C A Coulson,C S Sharma +1 more
TL;DR: In this paper, a formula was developed which corrects for self-interaction in the Thomas-Fermi statistical theory of the atom and it was possible to write down an effective Schrodinger equation for any separate orbital.
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Electron density profiles at charged metal surfaces in the weighted density approximation
TL;DR: In this article, a selfconsistent calculation of the electron distribution at metal surfaces in the presence of a static electric field in the semi-infinite jellium model is presented, based on the Hohenberg-Kohn Sham theory with a nonlocal approximation for the exchange-correlation energy and potential.
Journal ArticleDOI
Prediction of the Fermi surface as a test of density-functional approximations to the self - energy
S. B. Nickerson,S. H. Vosko +1 more
TL;DR: In this article, a test of the local and non-local density-functional approximations to the electron self-energy proposed by Sham and Kohn is carried out in a Hartree-Fock (HF) model system where a Yukawa interaction between the electrons is used in order to simulate screening.
Journal ArticleDOI
A theoretical investigation of the bond length of dichromium
Randall A. Kok,Michael B. Hall +1 more
Journal ArticleDOI
The Cohesive Energy and Charge-Density Form Factors of Beryllium as a Test on the Langreth–Perdew–Mehl Approximation
U. von Barth,A C Pedroza +1 more
TL;DR: In this article, the LPM approximation was compared to the LD approximation for both the energy and the density of metallic Be and it was shown that the LD energy error is reduced by approximately a factor of three.