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Journal ArticleDOI

The density functional formalism, its applications and prospects

Robert O. Jones, +1 more
- 01 Jul 1989 - 
- Vol. 61, Iss: 3, pp 689-746
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.

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Citations
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Journal ArticleDOI

Merging GW with DMFT and non-local correlations beyond

TL;DR: In this article, the authors discuss the following methods: GW as implemented in the Vienna ab initio simulation package (VASP) with the self energy on the imaginary frequency axis, GW+DMFT, and AB initio dynamical vertex approximation (DΓA).
Journal ArticleDOI

Gaussian basis density functional theory for systems periodic in two or three dimensions: Energy and forces

TL;DR: This work describes a formulation of electronic density functional theory using localized Gaussian basis functions for systems periodic in three dimensions (bulk crystals) or two dimensions (crystal slabs terminated by surfaces), which generalizes many features of molecular density functional methods to periodic systems.
Journal ArticleDOI

Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F−, Cl−, Br−, Li+, Na+) complexes

TL;DR: In this paper, the authors compared the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X− and X+ hydrogen peroxide complexes using MP2 and Becke-3-Lee-Yang-Parr (B3LYP) calculations.
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Assessing computationally efficient isomerization dynamics: Delta-SCF density-functional theory study of azobenzene molecular switching

TL;DR: The robustness of ΔSCF with respect to state crossings as well as its numerical efficiency suggest this approach as a promising route to dynamical studies of larger azobenzene-containing systems.
Journal ArticleDOI

First-principles calculations for VxOy grown on Pd(111)

TL;DR: In this paper, an approach to access the stability of oxides growing on top of a metal support is presented, in combination with first-principle calculations, which allows to predict the stable structures as a function of the thickness of the evaporated metal ad-layer.
References
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Journal ArticleDOI

Self-Consistent Equations Including Exchange and Correlation Effects

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

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...
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