Journal ArticleDOI
The energetics and dynamics of H2 dissociation on Al(110)
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In this article, the authors present a modeling of the sticking dynamics of H 2 on Al(110) using an ab initio calculation of the H 2 /Al (110) potential energy surface.About:
This article is published in Surface Science.The article was published on 1994-03-01. It has received 47 citations till now. The article focuses on the topics: Local-density approximation & Potential energy surface.read more
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Electronic factors determining the reactivity of metal surfaces
Bjørk Hammer,Jens K. Nørskov +1 more
TL;DR: In this article, the authors present a consistent picture of some key physical properties determining the reactivity of metal and alloy surfaces, and suggest that trends in reactivities can be understood in terms of the hybridization energy between the bonding and anti-bonding adsorbate states and the metal d-bands (when present).
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Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study
Victor Milman,Björn Winkler,J. A. White,Chris J. Pickard,Mike C. Payne,Elena Akhmatskaya,R. H. Nobes +6 more
TL;DR: In this article, the authors provide an overview of plane-wave pseudopotential density functional theory (DFT) methods applicable to studies of large periodic systems and present a number of algorithmic implementations, including ultrasoft pseudopotentials, efficient iterative schemes for solving the one-electron DFT equations, and computationally efficient codes for massively parallel computers.
Journal ArticleDOI
The dissociation of diatomic molecules at surfaces
TL;DR: In this article, the authors present an exposition of the various theoretical models currently in use for describing the dynamics of molecular dissociation at surfaces and the methods that have been developed for treating the dissipative motion as the molecule nears the surface are presented.
Journal ArticleDOI
Six-dimensional quantum dynamics of dissociative chemisorption of H2 on metal surfaces
TL;DR: In this article, the implementation and application of six-dimensional (6D) quantum dynamical methods to the dissociative chemisorption of H2 on metal surfaces is reviewed.
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Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems
TL;DR: In this paper, a first-principles embedding theory that combines the salient features of density functional theory (DFT) and traditional quantum chemical methods is presented, which involves constructing a DFT-based embedding potential and then using it as a one-electron operator within a very accurate ab initio calculation.
References
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
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Self-interaction correction to density-functional approximations for many-electron systems
John P. Perdew,Alex Zunger +1 more
TL;DR: In this paper, the self-interaction correction (SIC) of any density functional for the ground-state energy is discussed. But the exact density functional is strictly selfinteraction-free (i.e., orbitals demonstrably do not selfinteract), but many approximations to it, including the local spin-density (LSD) approximation for exchange and correlation, are not.
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Ground state of the electron gas by a stochastic method
David M. Ceperley,Berni J. Alder +1 more
TL;DR: An exact stochastic simulation of the Schroedinger equation for charged Bosons and Fermions was used to calculate the correlation energies, to locate the transitions to their respective crystal phases at zero temperature within 10%, and to establish the stability at intermediate densities of a ferromagnetic fluid of electrons.