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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Book ChapterDOI
Density-functional theory of epitaxial growth of metals
TL;DR: In this paper, the authors introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed matter physics and materials science.
Journal ArticleDOI
Energy density functional on a microscopic basis
TL;DR: In this article, the authors discuss the main problems that are encountered when the microscopic approach is followed, and discuss the possible connection of the density functional with the nuclear matter equation of state and the distinct features of finite-size effect typical of nuclei.
Journal ArticleDOI
An introduction to ``Computational Crystallography''
TL;DR: The currently available methods for the computation of structures and their properties are reviewed in this article, where the capabilities and limitations of the most commonly used approaches are discussed and examples are given to show the state of the art in computational crystallography and possible future developments are outlined.
Journal ArticleDOI
Non-adiabatic molecular dynamics with ΔSCF excited states.
TL;DR: This work illustrates the general utility of the developed ▵SCF-NA-MD methodology by characterizing the excited state energies and lifetimes, reorganization energies, photoisomerization quantum yields, and by providing the mechanistic details of reactive processes in a number of organic molecules.
Journal ArticleDOI
Using DFT Methods to Study Activators in Optical Materials
TL;DR: Density functional theory (DFT) calculations of various activators (ranging from transition metal ions, rare-earth ions, ns2 ions, to self-trapped and dopant-bound excitons) in phosphors and scintillators are reviewed in this article.
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.
Journal ArticleDOI
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...