Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians

摘要: Abstract A new method is presented for calculating interelectron repulsion integrals molecular Coulomb Sturmian basis sets. This makes use of an expansion densities in terms 2 k -Sturmians, and the are then calculated by a based on theory hyperspherical harmonics. rudimentary software library has been implemented preliminary benchmarks indicate very good performance: On average 40 ns, or approximately 80 clock cycles, per electron integral. Sturmians competitive with Gaussian type orbitals speed, three to four orders magnitude faster than methods expanding exponential Gaussians. full will be made available during autumn 2013.