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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Vibrational and optical properties of MoS$_2$: from monolayer to bulk
TL;DR: In this article, the effects of spin-orbit interaction, number of layers, and applied tensile strain on the vibrational and optical properties of single-layer, few-layer and bulk Molybdenum disulfide are analyzed from a theoretical point of view.
Journal ArticleDOI
First-principles study of graphite monofluoride (CF)n
TL;DR: The structure and the electronic properties of graphite monofluoride (CF) 4 have been studied within the framework of the density-functional technique, using nonlocal ionic pseudopotentials and a large number of plane waves.
Journal ArticleDOI
Mechanism of OH formation from ozonolysis of isoprene: a quantum-chemical study.
Dan Zhang,Renyi Zhang +1 more
TL;DR: The formation and unimolecular reactions of primary ozonides and carbonyl oxides arising from the O(3)-initiated reactions of isoprene have been investigated using density functional theory and ab initio molecular orbital calculations, and an OH yield of 0.25 is determined from prompt and thermal decomposition of the carbonies.
Journal ArticleDOI
Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional
David Egger,Shira Weissman,Sivan Refaely-Abramson,Sahar Sharifzadeh,Matthias Dauth,Roi Baer,Stephan Kümmel,Jeffrey B. Neaton,Egbert Zojer,Leeor Kronik +9 more
TL;DR: Overall, the OT-RSH method is an accurate DFT-based method for outer-valence electronic structure prediction for such systems and is of essentially the same level of accuracy as contemporary GW approaches, at a reduced computational cost.
Journal ArticleDOI
Distributions and averages of electron density parameters: Explaining the effects of gradient corrections
TL;DR: In this paper, the electron densities n(r) of atoms, molecules, solids, and surfaces were analyzed and energy-weighted averages of these variables, from which local spin density and generalized gradient approximation (GGA) exchange-correlation energies may be estimated.
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...