Direct density functional theory (DFT) classical trajectory calculations show that after bissuperoxo FAl(O2)2 ionization, one of the side-on dioxygen units undergoes a fast intramolecular rearrangement generating a stable radical cation which presents both a peroxo and a peroxyl group bound to the central Al atom, FAl(O2)OO·+. Molecular properties of this predicted novel species have been estim...

Based on a recent exchange-correlation kernel developed within time-dependent-density-functional theory we derive a practical and general expression for the three-point vertex function. We show that excitonic effects in LiF strongly modifies the low-energy electron linewidths leading to linear scaling with quasiparticle energy. We also prove that, in contrast to previous results for the electro...

The interaction of CO with the Ru(0001)(131)H surface has been studied by density functional theory ~DFT! periodic calculations and molecular beam techniques. The hydrogen (131) phase induces an activation barrier for CO adsorption with a minimum barrier height of 25 kJ mol. The barrier originates from the initial repulsive interaction between the CO-4s and the Ru-d3z2-r2 orbitals. Coadsorbed H...

The structures, relative stabilities and electronic properties of OsmCn clusters for m+n 7 have been investigated by the density functional theory. The planar geometries have been preferred for small carbon mixed clusters up to m+n=5, for those with size of m+n 6, the C-rich clusters are still planar structures, while Os-rich clusters are three-dimensional structures, and the most energetic fav...

The new DFT based ligand field (LF) model is proposed to calculate the gand A-tensors of [Co(acacen)] that is known to be a difficult case. The results obtained are compared with the ZORA approach implemented in ADF as well as with the experimental values. The calculations are in good agreement with the experimental data and demonstrate the ability of the method to reproduce the large anisotrop...

Miguel A. Morales,1,* Jeffrey M. McMahon,2 Carlo Pierleoni,3 and David M. Ceperley2 1Lawrence Livermore National Laboratory, Livermore, California 94550, USA 2Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA 3Department of Physical and Chemical Sciences, University of L’Aquila and CNISM UdR L’Aquila, Via Vetoio, I-67010 L’Aquila, Italy (Received 5 M...

This article is a rough, quirky overview of both the history and present state of the art of density functional theory. The field is so huge that no attempt to be comprehensive is made. We focus on the underlying exact theory, the origin of approximations, and the tension between empirical and non-empirical approaches. Many ideas are illustrated on the exchange energy and hole. Features unique ...

Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H2 molecule on the classical and nonclassical fullerenes Cx (x=58, 59, 60, 62) with seven-, eight-, and ninemembered rings. The amplitude of adsorption energies are within 0.03eV and the molecule-fullerene interaction belongs to van der Waals type. Penetration of a H2 molecule throu...