From molecules to solids with the DMol3 approach

Abstract

The band structure calculations of insulating and metallic solids were analyzed using the DMol3 local orbital density functional methods. The details regarding the semilocal pseudopotential matrix elements were investigated with respect to the gradient functionals and orbital basis sets. The methodology in the enthalpy of formation for molecules and solids of H, N, O, F, Cl, C, and Si were also discussed. The formation of respective molecular enthalpies in terms of Perdew-Burke-Ernzerhof function improved steadily.