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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Theory of ferromagnetic (III, Mn) V semiconductors
TL;DR: In this article, the current status of the field of (III,Mn)V diluted magnetic semiconductors is reviewed, focusing on the first two, more mature research directions: the microscopic origins and fundamental physics of the ferromagnetism that occurs in these systems, and the development of spintronic devices with new functionalities.
Journal ArticleDOI
Orbital-dependent density functionals: Theory and applications
Stephan Kümmel,Leeor Kronik +1 more
TL;DR: In this article, the authors provide a perspective on the use of orbital-dependent functionals, which is currently considered one of the most promising avenues in modern density-functional theory.
Journal ArticleDOI
Density functional theory: Its origins, rise to prominence, and future
TL;DR: Density functional theory has been spectacularly successful in physics, chemistry, and related fields, and it keeps finding new applications as mentioned in this paper. But it is difficult to apply density functional theory to the real world.
Journal ArticleDOI
Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
Stephan Lany,Alex Zunger +1 more
TL;DR: In this paper, the authors compared the results of different gap-correction methods and concluded that to date there is no universal scheme for band gap correction in general defect systems, and they turn instead to classification of different types of defect behavior to provide guidelines on how the physically correct situation in an LDA defect calculation can be recovered.
Journal ArticleDOI
Metal Oxide Surfaces and Their Interactions with Aqueous Solutions and Microbial Organisms.
Gordon E. Brown,Victor E. Henrich,William H. Casey,David Clark,Carrick M. Eggleston,Andrew R. Felmy,D. Wayne Goodman,Michael Grätzel,Gary E. Maciel,Maureen I. McCarthy,Kenneth H. Nealson,Dimitri A. Sverjensky,Michael F. Toney,John M. Zachara +13 more
TL;DR: This poster presents a probabilistic procedure to constrain the number of particles in the response of the immune system to the presence of Tau.
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...