The theory of atoms in molecules(AIM) as formulated by Prof.R.F.W.Bader and coworkers is a successful method for computing quantum mechanical atomic properties.
Excitons are a common concept in band-structure theory that rationalizes excited states as corrclatcd electron-hole pairs,or in other words as quasi-particles.
The extent of covalent mixing of ligand orbitals with partially occupied cation orbitals in nominally ionic,high spin metal oxides is investigated.The objective
Methods where an accurate wavefunction is embedded in a density functional theory model of the surrounding environment have recently been simplified through the
Determination of the molecular structure,energy and electronic properties,the establishment of the influence of the molecular structure of thermotropic liquid c
In the ongoing search for physics beyond the standard model,diatomic molecules containing heavy nuclei play a crucial role as they are pronouncedly sensitive pr
The formulation and implementation of the first-ordcr onc-clcctron propertics in the coupled cluster singles and doubles(CCSD)model[1] within divide-expand-
Our LCAO density functional method(DFT)for molecular and periodic systems was augmented by a wave vector sampling.In order to assess consistency and numerical a