Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians

James Emil Avery

doi:10.1016/B978-0-12-411544-6.00006-6

Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians

James Emil Avery

Research output: Chapter in Book/Report/Conference proceeding › Book chapter › Research › peer-review

11 Citations (Scopus)

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 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 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	129-151
DOIs	https://doi.org/10.1016/B978-0-12-411544-6.00006-6
Publication status	Published - 2 Jan 2013

Series	Advances in Quantum Chemistry
ISSN	0065-3276

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10.1016/B978-0-12-411544-6.00006-6

Fast Multi-Centre Electron Repulsion Integrals for Exponential Orbitals
Avery, J. E. (Lecturer)
24 Feb 2014
Activity: Talk or presentation types › Lecture and oral contribution
Fast Multi-Centre Electron Repulsion Integrals for Exponential Orbitals
Avery, J. E. (Lecturer)
18 Feb 2014
Activity: Talk or presentation types › Lecture and oral contribution

Cite this

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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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.

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DO - 10.1016/B978-0-12-411544-6.00006-6

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BT - Advances in Quantum Chemistry,

ER -

Fast Electron Repulsion Integrals for Molecular Coulomb Sturmians

Abstract

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Activities

Fast Multi-Centre Electron Repulsion Integrals for Exponential Orbitals

Fast Multi-Centre Electron Repulsion Integrals for Exponential Orbitals

Cite this