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
Ab initio simulation of the properties of ferroelectric materials
TL;DR: In this article, the major advances concerning structural and lattice-dynamical properties, spontaneous and induced polarization, dielectric and piezoelectric properties, and structural phase transitions at finite temperature are reviewed.
Journal ArticleDOI
FeCn− and FeCnH− (n=3,4): A photoelectron spectroscopic and density functional study
TL;DR: In this article, the density functional theory is used to determine the structures and bonding of these clusters and the vibrational structures are resolved in the spectra of FeC−3 and FeC3H−.
Journal ArticleDOI
Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations
Mel Levy,John P. Perdew +1 more
TL;DR: In this paper, a set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange-correlation energy as a functional of the electron density, with special emphasis placed upon recently developed density-scaling relationships.
Journal ArticleDOI
Thermoelectricity in correlated narrow-gap semiconductors
TL;DR: In this article, a review of many-body effects, their microscopic origin, and their impact on thermoelectricity in correlated narrow-gap semiconductors is presented, focusing on intermetallics such as silicides, antimonides, skutterudites, and Heusler compounds.
Journal ArticleDOI
Adsorption of insoluble polysulfides Li2Sx (x = 1, 2) on Li2S surfaces
TL;DR: It is found that directLi2S deposition is energetically favored over Li2S2 deposition and reduction process, and analysis of the charge density difference suggests that the adsorbate interacts with the substrate via a strong covalent bond.
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...