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
Composition-Dependent Photoluminescence Properties and Anti-Counterfeiting Applications of A2AgX3 (A = Rb, Cs; X = Cl, Br, I)
Journal ArticleDOI
Development of an exchange-correlation functional with uncertainty quantification capabilities for density functional theory
TL;DR: This paper presents the development of a new exchange-correlation functional from the point of view of machine learning using atomization energies of solids and small molecules and a linear model for the exchange enhancement factor using a Bayesian approach.
Journal ArticleDOI
DFT calculation on relaxation and electronic structure of sulfide minerals surfaces in presence of H2O molecule
TL;DR: In this article, the relaxation and electronic properties of sulfide minerals surfaces (MoS2, Sb2S3, Cu2S, ZnS, PbS and FeS2) were investigated in the presence of H2O molecule.
Journal ArticleDOI
Distribution of Cations in FeSbO4: A Computer Modeling Study
TL;DR: In this paper, computer modeling techniques based on density functional theory (DFT) are used to explore the cation distribution in the important mixed metal oxide material FeSbO4.
Journal ArticleDOI
First principle study of Co2MnSi/GaAs(001) heterostructures
TL;DR: In this paper, the electronic and magnetic properties of Co2MnSi/GaAs(001) heterostructure were studied using the plane wave pseudopotential approach, with the aim of identifying possible interface morphologies where the peculiar half-metallic character of the constituent Heusler alloy is conserved.
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...