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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Electron-Light Interactions beyond the Adiabatic Approximation: Recoil Engineering and Spectral Interferometry
TL;DR: The adiabatic approximation has formed the basis for much of our understandings of the interaction of light and electrons as mentioned in this paper, and the classical non-recoil approximation or quantum mechanical Wolkow states have been used for many applications.
Journal ArticleDOI
Restricted open-shell Kohn-Sham theory: Simulation of the pyrrole photodissociation
TL;DR: The authors study the photodissociation reactions of pyrrole and N-methylpyrrole using first-principles molecular dynamics using restricted open-shell Kohn-Sham theory and finds a small barrier in the excited state potential energy surface.
Journal ArticleDOI
Quasilocal density functional theory and its application within the extended Thomas-Fermi approximation
TL;DR: In this paper, a generalization of the density functional theory was proposed, which leads to single-particle equations of motion with a quasilocal mean-field operator, which contains the quasiparticle position-dependent effective mass and a spin-orbit potential.
Journal ArticleDOI
The transition state in the isomerization of rhodopsin
TL;DR: In this paper, an ab-initio molecular dynamics study of a model of the chromophore of rhodopsin has been performed, and it has been shown that the transition state is characterized by a well-defined bond pattern along the chromphore and by a positive charge displacement.
Journal Article
On the Electronic and Geometric Structures of Armchair GeC Nanotubes: A Hybrid Density Functional Study
Somilkumar J. Rathi,Asok K. Ray +1 more
TL;DR: In this article, the electronic and geometric structures of three different types of armchair germanium carbide nanotubes, from (3, 3) to (11, 11), have been performed.
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...