Consider the overdamped limit for a system of interacting particles in the presence of hydrodynamic interactions. For two-body hydrodynamic interactions and oneand two-body potentials, a Smoluchowski-type evolution equation is rigorously derived for the one-particle distribution function. This new equation includes a novel definition of the diffusion tensor. A comparison with existing formulati...

For the past 30 years density functional theory has been the dominant method for the quantum mechanical simulation of periodic systems. In recent years it has also been adopted by quantum chemists and is now very widely used for the simulation of energy surfaces in molecules. In this lecture we introduce the basic concepts underlying density functional theory and outline the features that have ...

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...

One type of virtual community that has emerged prominently within the commercially-driven marketing research industry is the online panel. Online panels are opt-in, informed consent, privacyprotected subject pools recruited for Web-based research. Unlike virtual communities forged from interpersonal motivations, online panels represent a community of participants who have agreed to provide info...

This article hopes to make a contribution to the growing body of work on the paradigmatic description of context of situation. Having considered the limited achievements of earlier work on context, I offer a fairly detailed account of what is entailed in producing a consistent and precise description of a linguistic category by using the principles and methods of the paradigmatic mode of descri...

Reading has been studied for decades, yet no theories exist which completely explain it. In particular, a type of knowledge intensive reading, creative reading, has been practically ignored. Creative reading is the reading of texts which contain novel concepts. Nearly all reading will be creative to some degree; thus, any theory which overlooks this will be incomplete. By combining results from...