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
The Stability, Electronic Structure, and Optical Property of TiO2 Polymorphs
Tong Zhu,Shang-Peng Gao +1 more
TL;DR: In this article, the relative stability of nine TiO2 polymorphs under different pressures is investigated, including the dispersion correction for van der Waals interaction and the Hubbard U term for the Ti 3d orbital in the DFT-GGA calculation.
Journal ArticleDOI
Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries
TL;DR: In this article, a pseudopotential technique was used to predict the intercalation voltage of LiMO2 cathodes for metal oxides, which can be applied to predict properties of new compounds.
Book ChapterDOI
The Performance of Hybrid Density Functionals in Solid State Chemistry
Furio Corà,Maria Alfredsson,Giuseppe Mallia,Derek S. Middlemiss,W. C. Mackrodt,Roberto Dovesi,Roberto Orlando +6 more
TL;DR: In this article, the performance of hybrid (HF-DFT) exchange functionals within Density Functional Theory was examined, and an extensive set of new results presented on transition metal compounds.
Journal ArticleDOI
A New ab-Initio Approach for NMR Chemical Shifts in Periodic Systems
TL;DR: In this article, a new method for computing NMR chemical shifts and magnetic susceptibilities in extended systems through an ab initio density functional perturbation theory approach is presented, which is based on an approach similar to the one described in this paper.
Journal ArticleDOI
Structural, thermodynamic, and electronic properties of plutonium oxides from first principles
TL;DR: In this article, the structural, electronic, optical, and thermodynamic properties of plutonium oxides were investigated using the local density approximation/generalized gradient approximation (LDA+U$) 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...