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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Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes
TL;DR: In this paper, the results of ab initio molecular dynamics simulation for the structural transition of Zr during two distinct quenching processes (Q1: 4.3×1013/s, Q2: 2.0×1014/s) were reported.
Journal ArticleDOI
Fast determination of phases in LixFePO4 using low losses in electron energy-loss spectroscopy
TL;DR: In this paper, a large peak is identified in the FePO4 spectrum but is absent in LiFePO4, which allows the easy formation of energy filtered images, and this peak, nonsensitive to the precise orientation of the crystal, is large enough to rapidly determine existing phases in the sample and permit future dynamical studies.
Journal ArticleDOI
Topological phonons in oxide perovskites controlled by light.
TL;DR: In this article, the authors show that topological phonons (nodal rings, nodal lines, and Weyl points) are ubiquitous in oxide perovskites in terms of structures (tetragonal, orthorhombic, and rhombohedral) and external conditions (photoexcitation, strain, and temperature).
Posted Content
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.
Journal ArticleDOI
FTIR and FT Raman, molecular geometry, vibrational assignments, ab initio and density functional theory calculations for 1,5-methylnaphthalene
TL;DR: The FTIR and FT Raman vibrational spectra of 1,5-methylnaphthalene have been recorded and assignments of the observed fundamental bands have been proposed on the basis of peak positions and relative intensities.
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...