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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Murnaghan’s equation of state for the electronic ground state energy
Valeriy Tyuterev,Nathalie Vast +1 more
TL;DR: In this article, the authors study the formulae of Murnaghan's equation of state, reported in the literature and used to fit the theoretical electronic ground state energy and obtain thermodynamical quantities like the bulk modulus.
Journal ArticleDOI
Ab initio thermochemistry of solid-state materials.
TL;DR: This contribution introduces an electronic-structure-theory-based approach to a quantum-chemical thermochemistry of solids, and deals with local and collective atomic displacements and explains how to calculate these.
Journal ArticleDOI
Repulsive interatomic potentials calculated using Hartree-Fock and density-functional theory methods
TL;DR: In this article, the accuracy of repulsive potentials is studied by comparing potentials calculated using commonly available density-functional theory (DFT) and Hartreee Fock (HF) methods to highly accurate fully numerical Hartree-Fock-Slater (HFS) calculations.
Journal ArticleDOI
Comparison of local‐density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities
Jingang Guan,Patrick Duffy,Jonathan T. Carter,Delano P. Chong,Kim C. Casida,Mark E. Casida,Michael Wrinn +6 more
TL;DR: In this paper, a comparison between density functional theory local density approximation (LDA) and Hartree-Fock approximation (HFA) calculations of dipole moments, polarizabilities, and first hyperpolarizabilities is presented.
Journal ArticleDOI
Half-metallic to insulating behavior of rare-earth nitrides
TL;DR: The electronic structure of rare-earth nitrides has been studied systematically using the ab initio self-interaction corrected local-spin density approximation as discussed by the authors, which allows both a localized description of the rare earth f electrons and an itinerant description of valence electrons.
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...