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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Magnetocrystalline anisotropy and orbital moments in transition-metal compounds.
TL;DR: In this article, the magnetocrystalline anisotropy energy and the anisotropic energy of the orbital angular momentum have been calculated from first prinicples for Co and for a variety of intermetallic compounds including ${\mathrm{YCo}}_{5}$.
Journal ArticleDOI
Advances in correlated electronic structure methods for solids, surfaces, and nanostructures.
Patrick Huang,Emily A. Carter +1 more
TL;DR: This work aims to introduce chemists to the pros and cons of first-principles methods that can provide atomic-scale insight into the properties and chemistry of bulk materials, interfaces, and nanostructures.
Journal ArticleDOI
Self-interaction-corrected pseudopotential scheme for magnetic and strongly-correlated systems
TL;DR: In this article, a pseudopotentiallike projector is proposed to approximate the self-interaction-corrected potential with a non-local, pseudo-opotentive projector, first generated within the isolated atom and then updated during the selfconsistent cycle in the crystal.
Journal ArticleDOI
First-Principle Study of Hydroxyl Functional Groups on Pristine, Defected Graphene, and Graphene Epoxide
Nahid Ghaderi,Maria Peressi +1 more
TL;DR: In this article, the authors performed pseudopotential density functional theory calculations to investigate the adsorption of hydroxyl (OH) on perfect and defected graphene, individually and in the presence of other coadsorbed functional groups.
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...