Fast Computation of the Slater Integrals

DOI10.1137/050641004MaRDI QIDQ5296040zbMATH OpenOpenAlexFDO

Authors L. Gr. Ixaru, N. S. Scott, M. Penny Scott

Publication date 31 July 2007

Published in SIAM Journal on Scientific Computing (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1137/050641004

zbMATH Keywords

eigenfunctionsnumerical examplesexponential fittingR-matrixHamiltonian matricesCP methodsNewton-Cotes methodSchrödinger equationcomputational atomic physicsfrequency dependent weightsSlater integral

Mathematics Subject Classification ID

Computation of special functions and constants, construction of tables (65D20) Particular ordinary differential operators (Dirac, one-dimensional Schrödinger, etc.) (34L40) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Atomic physics (81V45) Numerical solution of eigenvalue problems involving ordinary differential equations (65L15) (S)-matrix theory, etc. in quantum theory (81U20)

Recommendations

• Integration by cell algorithm for Slater integrals in a spline basis
• Multicentre two-electron Coulomb and exchange integrals over Slater functions evaluated using a generalized algorithm based on nonlinear transformations
• Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions
• A new algorithm for accurate and fast numerical evaluation of hybrid and three-centre two-electron Coulomb integrals over Slater-type functions
• Efficient and rapid numerical evaluation of the two-electron, four-center Coulomb integrals using nonlinear transformations and useful properties of sine and Bessel functions

Cited in

(10)

• Fast computation of close-coupling exchange integrals using polynomials in a tree representation
• scientific article; zbMATH DE number 1273709 (Why is no real title available?)
• Integral representations of eta functions and fractional calculus
• Integrals of the paramagnetic contribution in the relativistic calculation of the shielding tensor
• Efficient computation of Hamiltonian matrix elements between non-orthogonal Slater determinants
• A new method for calculating angular integrals in electron-atom scattering
• 2DRMP: A suite of two-dimensional R-matrix propagation codes
• Integration by cell algorithm for Slater integrals in a spline basis
• Present state-of-the-art in exponential fitting. A contribution dedicated to Liviu Ixaru on his 70th birthday
• Efficient methods for computing integrals in electronic structure calculations

Describes a project that uses

Uses Software

• SLEDGE

This page was built for publication: Fast Computation of the Slater Integrals

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q5296040)