The calculation of molecular integrals is extremely important for applications to such diverse areas as statistical mechanics and quantum chemistry. A careful derivation of a method for calculating primitive Gaussian integrals originally proposed by Obara and Saika is presented. The basic recursion
Evaluations of hypersingular integrals using Gaussian quadrature
โ Scribed by C.-Y. Hui; D. Shia
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 99 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0029-5981
No coin nor oath required. For personal study only.
โฆ Synopsis
A Gaussian quadrature formula for hypersingular integrals with second-order singularities is developed based on previous Gaussian quadrature formulae for Cauchy principal value integrals. The formula uses classical orthonormal polynomials, and the formula is then specialized to the case of Legendre and Chebyshev polynomials. Numerical experiments are carried out using the current formula and a previous formula developed by Kutt. It is found that the two methods generally give similar results, and in some cases the current method works better. It has also been shown that the current method allows the choice of an appropriate weight which can increase the convergence rate and the accuracy of the results.
๐ SIMILAR VOLUMES
The typical Boundary Element Method (BEM) for fourth-order problems, like bending of thin elastic plates, is based on two coupled boundary integral equations, one strongly singular and the other hypersingular. In this paper all singular integrals are evaluated directly, extending a general method fo
The e cient numerical evaluation of integrals arising in the boundary element method is of considerable practical importance. The superiority of the use of sigmoidal and semi-sigmoidal transformations together with Gauss-Legendre quadrature in this context has already been well-demonstrated numerica
Analytical solutions to the Yukawa-like screened Coulomb nuclear attraction and electron repulsion molecular basic integrals, as well as to the basic integrals required to compute the virial coefficient, over Gaussian basis functions, are derived and cast into a practical closed form, suitable to in
Calais and Lowdin developed a simple method using the interelectronic distance as an รฏntegration variable to treat two-electron integrals occurring in correlated nonrelativistic atomic calculations. This contribution merges their method with a related one to further evaluate two-body integrals occur
Formulas that proยจide an efficient and reliable numerical ( ) e ยจaluation of the magnetic field integral equation MFIE with the use of ยจector triangular basis functions are deยจeloped. The MFIE integrals for the three basis functions on a triangular facet are conยจerted from three ยจector integrals to