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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The theory of metal - ceramic interfaces
TL;DR: The theory of metal-ceramic interfaces is a collection of approaches which are complementary as mentioned in this paper, ranging from thermodynamic modelling based on empirical correlations, through the image model of adhesion, semi-empirical tight-binding calculations, to first-principles calculations based on applying the density functional theory or Hartree - Fock theory.
Journal ArticleDOI
X-ray absorption and dichroism of transition metals and their compounds
TL;DR: In this article, an overview of the X-ray absorption spectra of 3D transition metals and their compounds is presented, focusing on the description of the absorption process and the various routes to interpret the results within the framework of their electronic structure.
Journal ArticleDOI
Density functional theory and molecular clusters
TL;DR: DFT interaction energy exhibits the same basis set extension dependence as the Hartree‐Fock (HF) interaction energy, so the Boys‐Bernardi function counterpoise procedure should be employed for elimination of the DFT basis set superposition error.
Journal ArticleDOI
Why does the B3LYP hybrid functional fail for metals
TL;DR: The theoretical lattice constants overestimate the experimental ones by approximately 1%, and hence behave similarly to the PBE gradient-corrected exchange-correlation functional, and theoretical values for heats of formation for both the B3LYP as well as the B 3PW91 functionals are presented.
Journal ArticleDOI
Molecular dynamics without effective potentials via the Car-Parrinello approach
Dahlia K. Remler,Paul A. Madden +1 more
TL;DR: The Car-Parrinello method as discussed by the authors is a molecular dynamics method that can simulate atomic and molecular motion in cluster or bulk systems on an energy surface that is determined by finding an adiabatic electronic state appropriate to the instantaneous nuclear positions.
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...