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
More filters
Journal ArticleDOI
LDA approximation based analysis of the adsorption of O3 by boron nitride sheet
TL;DR: In this article, the authors investigated the adsorption of the ozone molecule by the boron nitride sheet and found that the ozone reacts with the sheet forming an epoxy group and an oxygen molecule in an unstable configuration.
Journal ArticleDOI
Density functional theory for modelling large molecular adsorbate–surface interactions: a mini-review and worked example
TL;DR: In this article, the authors introduce new tools for streamlining surface chemistry simulation set-up and review some of the challenges in first-principles, density functional theory (DFT) simulation of surface phenomena.
Journal ArticleDOI
Fluorogenic protein labelling: a review of photophysical quench mechanisms and principles of fluorogen design
TL;DR: The mechanistic principles of three major photophysical quenching mechanisms involving Forster resonance energy transfer, through-bond energy transfer (TBET), and photoinduced electron transfer (PeT) are reviewed and design principles for novel fluorogenic probes based on an understanding of these quench mechanisms are presented.
Journal ArticleDOI
Non-local energy density functional for atoms and metal clusters
Antonio Puente,Montserrat Casas +1 more
TL;DR: In this paper, the Hartree-Fock (HF) exchange energy for a spin saturated system and expanding the first order density matrix is used to build a non-local energy density functional and its corresponding variational one body potential without problems of divergence at large distances.
Journal ArticleDOI
Advances in atomistic simulations of mineral surfaces
TL;DR: In a context where, unfortunately, very often, experiments are either difficult to carry out or to interpret, atomistic numerical simulations may provide unique and complementary information as mentioned in this paper, which makes it timely to summarize recent advances made in this field.
References
More filters
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.
Journal ArticleDOI
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...