Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians
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Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians. / Avery, James Emil.
Advances in Quantum Chemistry,: PROCEEDINGS OF MEST 2012: EXPONENTIAL TYPE ORBITALS FOR MOLECULAR ELECTRONIC STRUCTURE THEORY. Vol. 67 2013. p. 129-151 (Advances in Quantum Chemistry).Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review
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TY - CHAP
T1 - Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians
AU - Avery, James Emil
PY - 2013/1/2
Y1 - 2013/1/2
N2 - 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.
AB - 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.
U2 - 10.1016/B978-0-12-411544-6.00006-6
DO - 10.1016/B978-0-12-411544-6.00006-6
M3 - Book chapter
VL - 67
T3 - Advances in Quantum Chemistry
SP - 129
EP - 151
BT - Advances in Quantum Chemistry,
ER -
ID: 99494468