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
Nonlocal density functionals: Comparison with exact results for finite systems.
TL;DR: In this paper, the performance of approximations to the Hohenberg-Kohn-Sham density functionals is tested by comparing with essentially exact results for light atoms (the He isoelectronic series, Be, and Ne).
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Atomic multiplet structures obtained from Hartree-Fock, statistical exchange and local spin density approximations
TL;DR: In this article, the statistical exchange and local spin density approximations for the multiplet structures of eight light atoms and their ions are compared with one another and with experiment, and it is concluded that the statistical approximation agrees well with Hartree-Fock, the local spin densities agreement with experiment and the X alpha generalisation of statistical exchange approximation does not include correlation effects.
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An improved self‐interaction‐corrected local spin density functional for atoms
TL;DR: In this article, the application of the self-interaction-corrected local spin density approximation (SIC-LSDA) to atoms is reexamined and a modified functional is proposed which yields accurate total energies, correlation energies, and exchange energies in good agreement with Hartree-Fock (HF) values.
Journal ArticleDOI
Some tests of an approximate density functional for the ground-state kinetic energy of a fermion system
Conyers Herring,Manoj Chopra +1 more
TL;DR: In this article, a nonlocal functional for one-dimensional systems was proposed and compared with the Thomas-Fermi and Weizs-Weizs (WS) functionals.