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
Investigation of structural, electronic and optical properties of potassium and lithium based ternary Selenoindate: Using first principles approach
Muhammad Salman Khan,Thamraa Alshahrani,Bakhtiar Ul Haq,Sikander Azam,Gulzar Khan,Hussein Alrobei,Zeesham Abbas,Milan Předota,Muhammad Adil Khan,Merieme Benaadad +9 more
TL;DR: In this article, the structural and optoelectronic properties of AInSe2 (A = K and Li) chalcopyrite type single crystals with-in the framework of density functional theory (DFT).
Journal ArticleDOI
Flat band–steep band scenario and superconductivity — the case of calcium
TL;DR: In this article, the lattice properties and the electron-phonon interactions are calculated from first principles based on the linear response theory in the LMTO frame, and some new observations on the electronic structure close to the Fermi level are made based on a comparison between the theoretical and experimental results.
Journal ArticleDOI
Non-local screened-exchange calculations for defects in semiconductors: vacancy in silicon
J. Lento,Risto M. Nieminen +1 more
TL;DR: In this paper, the microscopic structure of a silicon vacancy was studied theoretically using first-principles supercell calculations using both the standard Kohn-Sham local-density approximation (LDA) and the generalized Kohn Sham screened-exchange local density approximation (sX-LDA).
Journal ArticleDOI
Ab initio simulation of titanium dioxide clusters
TL;DR: In this article, density functional calculations are performed on small neutral and negatively charged TinO2n clusters, with n = 1 − 3, and electron affinities and optical excitation gaps, calculated through total energy differences, are compared with recent anion photoelectron data.
Journal ArticleDOI
Consistent LDA’ + DMFT—an unambiguous way to avoid double counting problem: NiO test
TL;DR: In this paper, a consistent LDA+DMFT approach is proposed, where LDA exchange correlation contribution is explicitly excluded for correlated states (bands) during self-consistent band structure calculations.
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...