Among the various theoretical tools for investigating microscopic material properties, ab initio (first principles) methods based on density functional theory and pseudopotentials have had a very good track record over the last two decades in terms of accuracy, reliability, and efficiency. The application of these methods to nanostructures to investigate their structural, electronic, and optica...

This paper studies the interaction of two droplets splashing on a stationary film. A source term is included in large-density-ratio pseudopotential lattice Boltzmann method to achieve tuneable surface tension. model offers excellent numerical accuracy and stability for droplet impacts liquid films. The influence Reynolds number, Weber film thickness, horizontal/vertical distance between crown g...

We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasiHermiticity of the Hamiltonian leads to a complete set of biorthogonal wave functions that can be used as a basis to expand and diagonalize other two-body Hamiltonians. We demonstrate this procedure for the cas...

A pseudopotential has been introduced into NMR protein structure determination that effectively restrains molecular volume based on the observation that rigid, well-packed protein structures are approximately ellipsoidal. Allowing an ellipsoidal shape is more general than the single approximately spherical shape imposed by the radius of gyration pseudopotential introduced previously. We demonst...

We describe a systematic and efficient method of determining pseudo-atom positions and potentials for use in nanostructure calculations based on bulk empirical pseudopotentials (EPMs). Given a bulk EPM for binary semiconductor X, we produce parameters for pseudo-atoms necessary to passivate a nanostructure of X in preparation for quantum mechanical electronic structure calculations. These passi...

Electron energy-loss near-edge fine structure (ELNES) of group-III nitrides is calculated using a pseudopotential plan wave method within the framework of density functional theory. Core-hole effect and supercell size influence are investigated. Based on our present and earlier work, a comprehensive understanding of theoretical ELNES application in materials research is demonstrated: interpreti...

In this work, by using the density-functional theory within the local density approximation, plane wave expansions and the pseudopotential method, we present our preliminary results for the strain-induced shifts of the zone center phonon modes and of the effective charges on the III-Nitrides. Our results are in good agreement with the experiment as well as with other calculations, whenever a co...