Perspective on "Self-consistent molecular Hartree-Flock-Slater calculations"

Mathematical Techniques in Molecular Calculations Using Slater Orbitals

In this Review we show several mathematical techniques that can be used in molecular calculations using Slater orbitals, like the transformation of the Hamiltonian, derivatives of spherical harmonics with respect to the angles, and angular transformations. We treat several kinds of integrals in detail: the exchange, Coulomb and hybrid repulsion and exchange correlated integrals, and the three-c...

Hartree-Fock-Slater-LCAO calculations on the Cu(ll) bis(dithiocarbamate) complex; magnetic coupling parameters and optical spectrum

Superheavy nuclei in self-consistent nuclear calculations

K. Rutz, 1 M. Bender, 1 T. Bürvenich, 1 T. Schilling, 1 P.-G. Reinhard, 2,3 J. A. Maruhn, 1,3 and W. Greiner 1,3 Institut für Theoretische Physik, Universität Frankfurt Robert-Mayer-Strasse 10, D-60325 Frankfurt, Germany Institut für Theoretische Physik, Universität Erlangen Staudtstrasse 7, D-91058 Erlangen, Germany Joint Institute for Heavy-Ion Research, Oak Ridge National Laboratory, P. O. B...

Large-Scale Self-Consistent Nuclear Mass Calculations

The program of systematic large-scale self-consistent nuclear mass calculations that is based on the nuclear density functional theory represents a rich scientific agenda that is closely aligned with the main research directions in modern nuclear structure and astrophysics, especially the radioactive nuclear beam physics. The quest for the microscopic understanding of the phenomenon of nuclear ...

Self - Consistent Field Calculations on a Variable Resolution Grid

The Self-Consistent Field Theory, otherwise known as Mean Field Theory, represents interactions by two static fields acting on two polymer segments (A, B). The model corresponds to a melt of AB diblock copolymers subject to a local incompressibility constraint. Exploiting the simplest classical microstructure (Lamellar) the density distributions of the copolymer blocks are computed by applying ...