Several efficient algorithms for the accurate and fast calculation of the molecular incomplete gamma function Fm(z) with a complex argument z are developed. The complex incomplete gamma function is arising in molecular integrals over the gauge-including atomic orbitals. Two kinds of algorithms are r
A recursive algorithm for the G transformation and accurate computation of incomplete Bessel functions
โ Scribed by Richard M. Slevinsky; Hassan Safouhi
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 157 KB
- Volume
- 60
- Category
- Article
- ISSN
- 0168-9274
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
An algorithm is presented for the efficient and accurate computation of the coefficients of the characteristic polynomial of a general square matrix. The algorithm is especially suited for the evaluation of canonical traces in determinant quantum Monte-Carlo methods.
A new iterative method to compute the Green's function for continuum systems is presented. It is based on a Newton polynomial expansion of the corresponding propagator, followed by accurate half-Fourier transformation. The new technique is remarkably stable, accurate and can handle very large system