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
Electronic structure of the hollow‐cage M8X12 clusters
TL;DR: The electronic structure of the recently discovered hollow-cage molecule Ti8C12 has been calculated and compared to similarly shaped hypothetical molecules M8X12 (M=metal and X=B, C, or N).
Journal ArticleDOI
Thermodynamics of mixing in pyrope-grossular, Mg3Al2Si3O12-Ca3Al2Si3O12, solid solution from lattice dynamics calculations and Monte Carlo simulations
TL;DR: In this article, a set of 125 different structures with compositions between pyrope and grossular, and with different states of order of the exchangeable Mg and Ca cations have been calculated with a density functional electronic structure method.
Journal ArticleDOI
Guanine crystals: a first principles study
TL;DR: First principles density functional theory studies on the basic ground state characteristics, dynamic properties, and the electronic structure of guanine crystals suggest that the former molecular HOMO states form a dispersive band in the pi-pi stacking direction upon condensation resulting in a large bandwidth.
Journal ArticleDOI
RPA in wavefunction representation
TL;DR: In this article, the RPA is formulated in subspaces of coordinate-like and momentum-like I ph operators, and a detailed formulation in terms of wavefunctions in coordinate space is given.
Journal ArticleDOI
Towards Next Generation Lithium-Sulfur Batteries: Non-Conventional Carbon Compartments/Sulfur Electrodes and Multi-Scale Analysis
Arthur D. Dysart,Juan C. Burgos,Aashutosh Mistry,Chien-Fan Chen,Zhixiao Liu,Chulgi Nathan Hong,Perla B. Balbuena,Partha P. Mukherjee,Vilas G. Pol +8 more
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.
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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...