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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Calculation of solid state molecular ionisation energies and electron affinities for organic semiconductors
TL;DR: In this article, solid state ionisation energies and electron affinities of a range of organic molecular semiconductors from density functional theory and the polarizable continuum model are investigated and the differences between these results and measurements from (inverse) photoemission are on the same scale as the differences among the measured values reported by different groups.
Journal ArticleDOI
Many-body dispersion effects in the binding of adsorbates on metal surfaces
TL;DR: Tkatchenko et al. as mentioned in this paper demonstrate the importance of collective van der Waals dispersion effects beyond the pairwise approximation for organic-inorganic systems on the example of atoms, molecules, and nanostructures adsorbed on metals.
Journal ArticleDOI
Synthesis and energetics of yellow TaON
TL;DR: From the standard enthalpy of formation of tantalum oxynitride TaON, determined by oxidative drop solution calorimetry, it is possible to explain its particular synthesis conditions from Ta 2O5 and NH3 as discussed by the authors.
Journal ArticleDOI
A first-principles study of the mechanical properties of g-GeC
TL;DR: In this article, the authors investigated the mechanical properties of graphene-like hexagonal germanium carbide monolayers (g-GeC) using first-principles calculations based on density functional theory.
Journal ArticleDOI
Oxide nitrides: From oxides to solids with mobile nitrogen ions
Martin Lerch,Jürgen Janek,Klaus Becker,Stefan Berendts,Hans Boysen,Thomas Bredow,Richard Dronskowski,Stefan G. Ebbinghaus,Martin Kilo,Marck W. Lumey,Manfred Martin,Christoph Reimann,Eberhard Schweda,Ilia Valov,Hans D. Wiemhöfer +14 more
TL;DR: The possibility of fast nitrogen ion conduction in solids is reviewed in this paper, where promising electrolytes based on three different base compounds are in the focus of this contribution: Zirconium oxide, tantalum oxide and mayenite-based materials.
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...