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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Journal ArticleDOI
Density functional theory for open-shell singlet biradicals
TL;DR: In this article, the authors reformulated the TC description in the spirit of restricted open shell theory for singlets ROSS and developed an exchange-correlation functional for ROSS-DFT, which leads to reliable descriptions of geometry and vibrational frequencies for OSS biradicals.
Journal ArticleDOI
Molecular Modeling in Mineralogy and Geochemistry
TL;DR: Theoretical methods provide a powerful complement for the experimentalist, especially with recent trends in which atomic-scale measurements are being made at synchrotron and other high-energy source facilities throughout the world as discussed by the authors.
Journal ArticleDOI
Ferromagnetic nitride-based semiconductors doped with transition metals and rare earths
TL;DR: The state-of-the-art in the search for room temperature ferromagnetic semiconductors based on transition-metal and rare-earth-doped nitrides is summarized in this article.
F4TCNQ on Cu, Ag, and Au as a prototypical example for strong organic acceptors on coinage metals
Lorenz Romaner,Gerold Rangger,Georg Heimel,Steffen Duhm,Norbert Koch,Alexander Gerlach,Frank Schreiber,Egbert Zojer +7 more
Book ChapterDOI
Gaussian-based density functional methodology, software, and applications
TL;DR: Some of the progress made by the Universite de Montreal group over the last few years, and especially over recent months, towards developing, testing, and applying Gaussianbased density functional techniques of increased accuracy, speed and functionality are reviewed.
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...