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
Cross-Linking of Poly(vinyl alcohol) Chains by Al Ions in Macro-Defect-Free Cements: A Theoretical Study
TL;DR: In this paper, the structure and the energy properties of polyvinyl alcohol (PVA) models with ab initio theoretical methods have been investigated to support the existence of cross-linking of PVA chains by Al ions.
Book ChapterDOI
Ab initio theory of phase transitions and thermoelasticity of minerals
TL;DR: In this paper, the authors give a basic background of the physics of the deep Earth and outline the theory of phase transitions, equations of state, elasticity and thermoelastic properties.
Journal ArticleDOI
Density-functional bridge between surfaces and interfaces
Bengt I. Lundqvist,Alexander Bogicevic,Karin M. Carling,S.V. Dudiy,Shiwu Gao,Jan Hartford,Per Hyldgaard,Niclas Jacobson,David C. Langreth,Nicolás Lorente,Staffan Ovesson,Behrooz Razaznejad,Carlo Ruberto,Henrik Rydberg,Elsebeth Schröder,S. I. Simak,Göran Wahnström,Yashar Yourdshahyan +17 more
TL;DR: In this article, the authors present some typical applications from their group, including brief reports on interface structures, dynamic processes at surfaces and interfaces (O2/Al(1.1), scanning-tunneling microscopic spectroscopy and manipulation), adsorption and desorption (CO, N2, NO, and O2 on Al( 1 1 1 )), electronic and magnetic properties at surfaces, interfaces (magnetic effects on TiC/Co, surface state on κ-Al2O3( 0 0 1 ), and epitaxial growth on surfaces (Al
Journal ArticleDOI
Magnetic and electronic properties of the LaNi5-xCux system
TL;DR: The magnetic properties of the LaNi5-xCux system (x ≤ 1.5) were investigated in the temperature range 1.7-300 K as discussed by the authors, where the magnetic susceptibilities χ increase up to a characteristic temperature Tmax and then decrease.
Journal ArticleDOI
Structural and electronic properties of NiMnSb Heusler compound and its interface with GaAs
Alberto Debernardi,Maria Peressi,Maria Peressi,Alfonso Baldereschi,Alfonso Baldereschi,Alfonso Baldereschi +5 more
TL;DR: In this paper, the authors presented first-principles calculations of NiMnSb/GaAs(001) junction within the framework of density functional theory (DFT) by using the plane wave pseudopotential method.
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.
Journal ArticleDOI
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...