We have obtained empirical pseudopotential parameters for α-Sn and employed the pseudopotential method along with the virtual crystal approximation to model GeSn and SiGeSn alloys. The calculated direct and indirect band gaps of GeSn and SiGeSn show good agreement with experimental data at 300K available till date. The derived pseudopotential parameter set was used to extract various band struc...

The performance of density functional theories (DFT) in predicting structural parameters for six conventional energetic materials (EM) over various degrees of compression was examined for a wide range of pressures. The systems studied were nitromethane, 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX), cyclotrimethylenetrinitramine (RDX), 2,4,6,8,10,12hexanitrohexaazaisowurzitane (CL-20), 2...

The first three ionization potentials of americium are calculated using ab initio spin-orbit configuration interaction techniques. These results are favorably compared with experimental and theoretical work. The lowest two ionization potentials are accurately determined using wavefunctions constructed as simple single and double substitutions from a self-consistent field reference configuration...

An anisotropic pseudopotential arising in the context of collisions of two particles polarized by an external field is rigorously derived and its properties are investigated. Such a low-energy pseudopotential may be useful in describing collective properties of dilute quantum gases, such as molecules polarized by an electric field or metastable P2 atoms polarized by a magnetic field. The pseudo...