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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Molecular-Scale Electronics: From Concept to Function
TL;DR: This Review covers the major advances with the most general applicability and emphasizes new insights into the development of efficient platform methodologies for building reliable molecular electronic devices with desired functionalities through the combination of programmed bottom-up self-assembly and sophisticated top-down device fabrication.
Journal ArticleDOI
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
Thomas D. Kühne,Marcella Iannuzzi,Mauro Del Ben,Vladimir V. Rybkin,Patrick Seewald,Frederick Stein,Teodoro Laino,Rustam Z. Khaliullin,Ole Schütt,Florian Schiffmann,Dorothea Golze,Jan Wilhelm,Sergey Chulkov,Mohammad Hossein Bani-Hashemian,Valéry Weber,Urban Borštnik,Mathieu Taillefumier,Alice Shoshana Jakobovits,A. Lazzaro,Hans Pabst,Tiziano Müller,Robert Schade,Manuel Guidon,Samuel Andermatt,Nico Holmberg,Gregory K. Schenter,Anna Hehn,Augustin Bussy,Fabian Belleflamme,Gloria Tabacchi,Andreas Glöß,Michael Lass,Iain Bethune,Christopher J. Mundy,Christian Plessl,Matthew Watkins,Joost VandeVondele,Matthias Krack,Jürg Hutter +38 more
TL;DR: CP2K as discussed by the authors is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems, especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations.
Journal ArticleDOI
Origin of the electrocatalytic oxygen reduction activity of graphene-based catalysts: a roadmap to achieve the best performance.
TL;DR: This study may stimulate the development of metal-free electrocatalysts for other key energy conversion processes including hydrogen evolution and oxygen evolution reactions and largely expand the spectrum of catalysts for energy-related electrocatalysis reactions.
Journal ArticleDOI
Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies
Jan Andzelm,Erich Wimmer +1 more
TL;DR: In this article, the theory, computational implementation, and applications of a density functional Gaussian-type-orbital approach called DGauss were presented, which results in equilibrium geometries, vibrational frequencies, bond dissociation energies, and reaction energies that are in many cases significantly closer to experiment than those obtained with Hartree-Fock theory.
Journal ArticleDOI
High-pressure phases of group-IV, III–V, and II–VI compounds
TL;DR: The most complete set of theoretical and experimental data obtained to date is for the group-IVA elements and the group IIIA-VA and IIB-VIA compounds.
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.
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...