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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Effect of chromium addition on the ordering behaviour of Ni-Mo alloy: experimental results vs. electronic structure calculations
TL;DR: In this paper, the effect of ternary addition of chromium in the selection of the superlattice structure has been examined in an alloy of composition Ni−24 at.% Cr.
Journal ArticleDOI
Structural and Vibrational Properties of Trehalose: A Density Functional Study
TL;DR: In this paper, the authors apply density functional theory in the gradient-corrected local density approximation to the determination of structural properties and harmonic vibrational modes of trehalose in the gas phase and in the monohydrate crystal.
Journal ArticleDOI
First-principles density-functional investigation of the effect of water on the field emission of carbon nanotubes
TL;DR: The geometrical structures and the field-emission properties of capped (5, 5) single-walled carbon nanotubes with water adsorbed on the tip with and without an applied electric field have been investigated using first-principles density-functional theory.
Journal ArticleDOI
A DFT study of structural, dynamical properties and quasiparticle band structure of solid nitromethane
TL;DR: In this article, a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations was performed, and the ground state properties were calculated using a plane wave pseudopotential code with either the local density approximation (LDA), the generalized gradient approximation (GGA), or with a correction to include van derWaals interactions.
Journal ArticleDOI
The interaction of gold clusters with methanol molecules: Ab initio molecular dynamics of Aun+CH3OH and AunCH3OH
Roger Rousseau,Dominik Marx +1 more
TL;DR: In this article, structural, dynamical, and electronic properties of adducts obtained by adsorbing one methanol molecule onto charged and neutral gold clusters, Aun+−CH3OH and Aun-CH3HO, are investigated using Car-Parrinello ab initio molecular dynamics as a function of the cluster size n.
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.
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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...