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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Effects of peripheral substituents and axial ligands on the electronic structure and properties of iron phthalocyanine.
TL;DR: The effects of peripheral substituents and axial ligands on the electronic structure and properties of iron phthalocyanine, H(16)PcFe, have been investigated using a DFT method and can change the site of oxidation/reduction.
Journal ArticleDOI
Structures and spectra of gold nanoclusters and quantum dot molecules
Robert N. Barnett,Charles L. Cleveland,Hannu Häkkinen,W. D. Luedtke,Constantine Yannouleas,Uzi Landman +5 more
TL;DR: In this article, the bonding and spectra of quantum dot molecules (QDM) are investigated, using a single-particle two-center oscillator model and the local-spin-density (LSD) method, for a broad range of interdot distances and coupling strengths.
Journal ArticleDOI
Identification of a Ni0.5(Al0.5−xMnx) B2 phase at the heterophase interfaces of Cu-rich precipitates in an α-Fe matrix
TL;DR: In this article, a phase with the stoichiometry Ni0.5(Al0.1−xMnx) was observed at heterophase interfaces of Cu-rich precipitates in an α-Fe matrix, utilizing atom-probe tomography.
Journal ArticleDOI
Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions
TL;DR: In this paper, the lattice parameters and local lattice distortions around solute atoms in fcc-Ni solutions were studied using first-principles calculations using supercells with 1 solute atom and 107 solvent atoms.
Journal ArticleDOI
Transcorrelated method for electronic systems coupled with variational Monte Carlo calculation
Naoto Umezawa,Shinji Tsuneyuki +1 more
TL;DR: In this paper, a variational Monte Carlo (VMC) technique was used to optimize the one-body wave functions in the Slater determinant which determines the nodal surfaces of the total wave function.
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...