Activities per year
Abstract
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 2kSturmians, 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.
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 language  English 

Title of host publication  Advances in Quantum Chemistry, : PROCEEDINGS OF MEST 2012: EXPONENTIAL TYPE ORBITALS FOR MOLECULAR ELECTRONIC STRUCTURE THEORY 
Volume  67 
Publication date  2 Jan 2013 
Pages  129151 
DOIs  
Publication status  Published  2 Jan 2013 
Series  Advances in Quantum Chemistry 

ISSN  00653276 
Activities
 2 Lecture and oral contribution

Fast MultiCentre Electron Repulsion Integrals for Exponential Orbitals
James Emil Avery (Lecturer)
24 Feb 2014Activity: Talk or presentation types › Lecture and oral contribution

Fast MultiCentre Electron Repulsion Integrals for Exponential Orbitals
James Emil Avery (Lecturer)
18 Feb 2014Activity: Talk or presentation types › Lecture and oral contribution