1 eScience, The Niels Bohr Institute, Faculty of Science, Københavns Universitet2 Administration, Department of Computer Science, Faculty of Science, Københavns Universitet3 Administration, Department of Computer Science, Faculty of Science, Københavns Universitet
A new method is presented for calculating interelectron repulsion integrals for molecular Coulomb Sturmian basis sets. This makes use of an expansion of densities in terms of 2k-Sturmians, and the interelectron repulsion integrals are then calculated by a method based on the theory of hyperspherical harmonics. A rudimentary software library has been implemented and preliminary benchmarks indicate very good performance: On average 40 ns, or approximately 80 clock cycles, per electron repulsion integral. This makes molecular Coulomb Sturmians competitive with Gaussian type orbitals in terms of speed, and is three to four orders of magnitude faster than methods based on expanding the exponential type orbitals in Gaussians. A full software library will be made available during autumn 2013.
Advances in Quantum Chemistry: Proceedings of Mest 2012: Exponential Type Orbitals for Molecular Electronic Structure Theory, 2013, p. 129-151