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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Journal ArticleDOI
Calculation of bond dissociation energies for oxygen containing molecules by ab initio and density functional theory methods
Branko S. Jursic,Robin M. Martin +1 more
TL;DR: In this article, density functional theory (DFT) methods were used for calculating the dissociation energies of molecules that contain H(SINGLE BOND)O, O(single Bond)C bonds.
Journal ArticleDOI
Ground and metastable states in γ-Ce from correlated band theory
TL;DR: In this paper, the effects of electron correlation on the electronic structure and spin and orbital magnetic properties of the f.c. Ce were investigated using the relativistic (with spin-orbit coupling included) full-potential linearized augmented plane wave implementation of correlated band theory (LDA+U).
Journal ArticleDOI
Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds
TL;DR: In this article, structural, elastic and electronic properties of spinel MgAl2O4 and ZnAl 2O4 oxides were analyzed using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code.
Journal ArticleDOI
Structure and diffusion of small Ag and Au clusters on the regular MgO (100) surface
TL;DR: In this article, the lowest energy structures and the diffusion energy barriers of small MN (N = 1−4) Ag and Au clusters absorbed on the regular MgO (100) surface are investigated via density-functional (DF) calculations, using two different xc-functionals (PBE and LDA).
Journal ArticleDOI
Supramolecular Self-Assembly Driven by Electrostatic Repulsion: The 1D Aggregation of Rubrene Pentagons on Au(111)
Giulia Tomba,Massimiliano Stengel,Wolf-Dieter Schneider,Alfonso Baldereschi,Alessandro De Vita +4 more
TL;DR: It is suggested that experimental evidence of the presence of similar patterns in other metal/organic systems can provide crucial information on the electronic level alignment at the interface, that is, on the occurrence of charge-transfer processes between metal and organic adsorbates.
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.
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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...