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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Exact high-density limit of correlation potential for two-electron density
TL;DR: For a two-electron density, the exact form of vc(n) in its high-density limit is derived in terms of the density of the system and the first-order wave function from the adiabatic perturbation theory.
Journal ArticleDOI
DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteine.
TL;DR: A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi‐local gradient‐corrected density functional theory calculations using a projector‐augmented wave scheme and periodic boundary conditions.
Journal ArticleDOI
Selective formation of VO2(A) or VO2(R) polymorph by controlling the hydrothermal pressure
TL;DR: In this article, the ground state energies for different VO2 polymorphs indicated that there is only a small energy gap between VO2(A) and VO 2(R), which destined that the transformation from VO2A to VO2R should be pressure sensitive, and this hypothesis was verified during the synthesizing of VO 2 polymorphs by reducing V2O5 with oxalic acid through hydrothermal treatment process.
Journal ArticleDOI
Electronic structure and mechanical behavior of transition-metal aluminides: a first-principles total-energy investigation
TL;DR: In this paper, the point defect self-energies, elastic constants, various shear fault energies and cleavage energies are determined from first-principles for the L 1 2 (Ni 3 Al and trialuminides), B 2 (FeAl and NiAl) and L 1 0 (TiAl) structure-base intermetallics.
Journal ArticleDOI
First-principles studies in Mg-based hydrogen storage Materials: A review
XiuBo Xie,Chuanxin Hou,Chunguang Chen,Xueqin Sun,Yu Pang,Yuping Zhang,Ronghai Yu,Bing Wang,Wei Du +8 more
TL;DR: In this article, first-principles calculation applications for hydrogen adsorption, dissociation and diffusion energy calculations on Mg(0001) and high-indexed surfaces with element doping, strain and alloy additives are reviewed.
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...