We present a method for constructing a scalar-relativistic pseudopotential that provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are self-consistently computed in the valence region at the exact all-electron scalar relativistic eigenvalues. This method improves transferability of the resulting pseudopote...

In this note I say a few words about my interaction with the late Hartley Slater and his work. Si on appelle un chat un chat Cela évite les embrouilles Et on retombe toujours sur ses pattes Baron de Chambourcy 1 From Los Angeles to Helsinki: 20 years of friendship Barry Hartley Slater recently died (July 8, 2016). We are publishing in this issue of the South American Journal of Logic the paper ...

We study the single-orbital Hubbard model on half-filled decorated honeycomb lattice. In noninteracting theory at half filling Fermi energy lies within a flat band where strong correlations are enhanced. The lattice is highly frustrated. find correlation driven first-order metal-insulator transition to two different insulating ground states---a dimer valence bond solid Mott insulator when inter...

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear...