Ørsted (Denmark)

The electronic structure of h.c.p. Ytterbium

A multiconfiguration self-consistent reaction field response method

A multiconfiguration self-consistent reaction field linear response method is presented for calculating frequency-dependent molecular properties as well as electronic excitation...

Muffin-tin orbitals and molecular calculations: General formalism

An account is given of a new formalism for calculating energy levels in molecules using techniques that derive from the band theory of metals. After showing how the molecular po...

Rapid optimization of liposome characteristics using a combined microfluidics and design-of-experiment approach

Electronic States as Linear Combinations of Muffin-Tin Orbitals

A general method for the calculation of electronic states in solids and molecules is proposed. As in the augmented-plane-wave scheme, we use the variational principle for the Ha...

Crystal Potential Parameters from Fermi-Surface Dimensions

It is shown that Lee's nonunique phase-shift parameters ${\ensuremath{\eta}}_{l}(\ensuremath{\kappa})$, determined from the experimental Fermi surfaces of Cu and the alkali meta...