Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians

Research output: Chapter in Book/Report/Conference proceedingBook chapter

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.
Original languageEnglish
Title of host publicationAdvances in Quantum Chemistry, : PROCEEDINGS OF MEST 2012: EXPONENTIAL TYPE ORBITALS FOR MOLECULAR ELECTRONIC STRUCTURE THEORY
Volume67
Publication date2 Jan 2013
Pages129-151
DOIs
Publication statusPublished - 2 Jan 2013
SeriesAdvances in Quantum Chemistry
ISSN0065-3276

ID: 99494468