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
More filters
Journal ArticleDOI
Molecular and Electrostatic Properties of the N-methylated Nucleic Acid Bases by Density Functional Theory
TL;DR: In this paper, complete geometry optimizations using a density functional theory (DFT) with the combined Becke3 and LYP functional potentials (B3-LYP) and the conventional ab initio Hartree-Fock (HF) method with the 6-31G(d,p) basis set were carried out for the fundamental tautomeric forms of nucleic acid bases (cytosine, thymine, guanine and adenine) and their derivatives methylated at the N1 (pyrimidines) or N9 (purines
Journal ArticleDOI
Combined experimental and DFT computational studies on (E)-1-(5-nitrothiophen-2-yl)-N-[4-(trifluoromethyl)phenyl]methanimine
TL;DR: In this paper, the density functional theory (DFT) was used to reproduce the structure of the Schiff base compound, and the results showed that the DFT can well reproduce the structural properties of the title compound.
Journal ArticleDOI
Adsorption and diffusion of Mg, O, and O2 on the MgO(001) flat surface.
TL;DR: It is shown that the oxidation rate limiting factor in an O(2) atmosphere is the concentration of point defects (O vacancies and Mg adatoms) in the growing surface, suggesting the presence of peroxide ions on growing surfaces.
Journal ArticleDOI
Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects
TL;DR: In this paper, the results obtained using two established and related approaches, namely DFT+U and orbital-dependent hybrid density functionals, were compared with semilocal functionals.
Book ChapterDOI
Generalized gradient approximations to density functional theory: comparison with exact results
TL;DR: In this paper, a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the corresponding approximate quantities is presented, in order to assess the accuracy of commonly used approximate exchange correlation density functionals.
References
More filters
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...