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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Total-energy calculations of semiconductor surface reconstructions
TL;DR: In this article, the role of topology and surface stress in determining surface reconstructions and the existence of universal reconstructions for the zincblende-and wurtzite-structure compound semiconductor cleavage surfaces are identified and discussed.
Journal ArticleDOI
Theoretical investigation of cis‐ and trans‐nitric oxide dimers with ab initio and density functional Gaussian‐type orbital approach
Journal ArticleDOI
M2B5 or M2B4? A Reinvestigation of the Mo/B and W/B System
Michael Frotscher,Wilhelm Klein,J. Bauer,Changming Fang,Changming Fang,Jean-François Halet,Anatoliy Senyshyn,Carsten Baehtz,Barbara Albert +8 more
TL;DR: Using X-ray and neutron powder diffraction as well as energy andwavelength dispersive electron microprobe analysis, the Mo/B and W/B systems were now reinvestigated.
Journal ArticleDOI
Structural and electronic properties of rhodium surfaces: an ab initio approach
TL;DR: In this paper, the structural and electronic properties of the low-index surfaces of rhodium have been investigated via fully self-consistent ab initio local density functional (LDF) calculations.
Journal ArticleDOI
A computational study of the surface structure and reactivity of calcium fluoride
TL;DR: In this article, the authors investigated the competitive adsorption of water and methanoic acid at the planar and stepped {111, {011} and {310} surfaces.
References
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Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Optimization by Simulated Annealing
TL;DR: There is a deep and useful connection between statistical mechanics and multivariate or combinatorial optimization (finding the minimum of a given function depending on many parameters), and a detailed analogy with annealing in solids provides a framework for optimization of very large and complex systems.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
TL;DR: The authors assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density a...