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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On-line database of the spectral properties of polycyclic aromatic hydrocarbons
TL;DR: In this article, the authors present an on-line database of computed molecular properties for polycyclic aromatic hydrocarbons in four charge states: −1, 0, +1, and +2.
Journal ArticleDOI
First-principles investigation of quantum emission from hBN defects
Sherif Abdulkader Tawfik,Sajid Ali,Sajid Ali,Marco Fronzi,Marco Fronzi,Mehran Kianinia,Toan Trong Tran,Catherine Stampfl,Igor Aharonovich,Milos Toth,Michael J. Ford +10 more
TL;DR: In this article, the authors performed density functional theory (DFT) and constrained DFT calculations for a range of hBN point defects in order to identify potential emission candidates by applying a number of criteria on the electronic structure of the ground state and the atomic structure of excited states of the considered defects, and then calculating the Huang-Rhys factor.
Journal ArticleDOI
Ultrafast interfacial proton-coupled electron transfer.
TL;DR: By using femtosecond laser excitation, electrons are transferred from a rutile titanium dioxide surface into a CH3OH overlayer state that is 2.3 ± 0.2 electron volts above the Fermi level.
Journal ArticleDOI
Electron Correlation Effects in Molecules
TL;DR: There has been dramatic progress in the development of electron correlation techniques for the accurate treatment of the structures and energies of molecules as mentioned in this paper, and the range of applicability as well as the limitations of the methods with a few selected examples.
Journal ArticleDOI
Progress and Challenges for the Bottom-Up Synthesis of Carbon Nanotubes with Discrete Chirality.
Ramesh Jasti,Carolyn R. Bertozzi +1 more
TL;DR: The potential advantages, recent advances, and challenges that lie ahead for the bottom-up organic synthesis of homogeneous carbon nanotubes with well-defined structures are described.
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...