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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Kaolinite:Dimethylsulfoxide IntercalateA Theoretical Study
Andrea Michalkova,Daniel Tunega +1 more
TL;DR: In this paper, a density functional theory (DFT) based analysis of interatomic distances was used to characterize interactions between DMSO molecules and kaolinite layers, and it was found that the most dominant forces in the formation of stable intercalates are the hydrogen bonds formed between the sulfonyl oxygen atom and surface hydroxyl groups.
Journal ArticleDOI
Locality of correlation in density functional theory.
TL;DR: This work conjecture that, beyond atoms, the leading correction to the local density approximation in the large-Z limit generally takes this form, but with BC a functional of the TF density for the system, and implications for the construction of approximate density functionals are discussed.
Journal ArticleDOI
Adenine-hydrogen peroxide system : dft and mp2 investigation
TL;DR: Theoretical calculations have been performed for different possible hydrogen bonding complexes between adenine and hydrogen peroxide (AHP) as mentioned in this paper, and the studied complexes (1−6) were cyclic ones showing two hydrogen bonds of different strength.
Journal ArticleDOI
Electronic structure of CrN: A comparison between different exchange correlation potentials
TL;DR: In this paper, a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+U, the Tran-Blaha modified Becke-Johnson functional, and hybrid functionals are presented.
Journal ArticleDOI
Infrared spectra of thiouracils: experimental matrix isolation and ab initio Hartree-Fock, post-Hartree-Fock and density functional theory studies
TL;DR: In this article, the experimental infrared absorption spectra of 2-thiouracil, 4ththiourcil and 2,4dithiourcils isolated in low-temperature argon matrices are compared with the spectra computed by the density functional theory with the combined Becke3-LYP exchange-correlation energy functional (DFT(B3-LYP)) and conventional ab initio methods (Hartree-Fock (HF), MP2) using the standard 6-31G(d,p) basis set.
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...