The effective interaction energy of a colloidal sphere in a suspension containing small amounts of nonionic polymers and a flat glass surface has been measured and calculated using total internal reflection microscopy and a novel approach within density functional theory, respectively. Quantitative agreement between experiment and theory demonstrates that the resulting repulsive part of the dep...

This paper presents two new multi-coefficient correlation and density functional methods based on mixing scaling-all-correlation (SAC) theory and hybrid density functional theory (HDFT) with empirical parameters. Both methods were optimized against a database of 109 atomization energies and 42 barrier heights. The resulting methods, called MC3BB and MC3MPW, were tested against a database of sad...

The adiabatic-connection framework has been widely used to explore the properties of the correlation energy in density-functional theory. The integrand in this formula may be expressed in terms of the electron–electron interactions directly, involving intrinsically two-particle expectation values. Alternatively, it may be expressed in terms of the kinetic energy, involving only one-particle qua...

A. S. Foster,1,2 T. Trevethan,3,4 and A. L. Shluger3,4 1Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, 02015 Helsinki, Finland 2Department of Physics, Tampere University of Technology, P.O. Box 692, 33101 Tampere, Finland 3Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom 4WPI-AIMR Tohoku University, 2-1-1 Kat...

The O–H bond breaking in H2O molecules on metal surfaces covered with pre-adsorbed oxygen atoms is an important topic in heterogeneous catalysis. The adsorption configurations of H2O and relevant dissociation species on clean and O-pre-adsorbed Fe(100) surfaces were investigated by density functional theory (DFT). The preferential sites for H2O, HO, O, and H were investigated on both surfaces. ...

Density-functional embedding allows for combining different levels of theory in one calculation (for a review see [1]). Consider, for example, dissociative adsorption of gas molecules on metal surfaces: the extended metal surfaces can be accurately treated by periodic density functional theory approaches, while charge transfer processes at the adsorption site require more accurate correlated wa...

We have investigated the interaction of oxygen vacancies and 180° domain walls in tetragonal PbTiO3 using density-functional theory. Our calculations indicate that the vacancies do have a lower formation energy in the domain wall than in the bulk, thereby confirming the tendency of these defects to migrate to, and pin, the domain walls. The pinning energies are reported for each of the three po...

The perovskite-like compounds ACu 3 Ru 4 O 12 (A=Na,Ca,Sr,La,Nd) are studied by means of density functional theory based electronic structure calculations using the augmented spherical wave (ASW) method. The electronic properties are strongly influenced by covalent type bonding between transition metal d and oxygen p states. The characteristic tilting of the RuO 6 octahedra arises mainly from t...

We present a first principles density functional theory based study of the impact of uniaxial strain on the structural and electronic properties of bulk ZnX X=O, S, Se, Te in the wurtzite and zinc blende phases. The strain axis was chosen to be along the 0001 and 111 directions, respectively, for the wurtzite and zinc blende systems. For large uniaxial compressive strains, all systems undergo a...