A high-speed method for eigenvalue problems. II Calculation of the eigenfunction in Milne's method
β Scribed by T. Yano; T. Yokota; K. Kawabata; M. Otsuka; S. Matsushima; Y. Ezawa; S. Tomiyoshi
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 832 KB
- Volume
- 72
- Category
- Article
- ISSN
- 0010-4655
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β¦ Synopsis
A new version of the program MEIGEN is presented for the eigenvalue problem of Sturm-Liouville-type linear equations in Milne's method. Use of the spline function and the WKB approximation provide a high-speed method for calculating eigenvalues and eigenfunctions avoiding divergence problems.
π SIMILAR VOLUMES
Use of the spline function in Milne's method for eigenvalue problems of Sturm-Liouville-type linear equations is found to provide a high-speed method for calculating eigenvalues.
Eigenfunctions and eigenvalues of the Schrtiinger equation are determined by propagating the Schrodinger equation in imaginary time. The method is based on representing the Hamiltonian operation on a grid. The kinetic energy is calculated by the Fourier method. The propagation operator is expanded i
## Abstract A modification is introduced into the CNDO/S method which takes into account electronegativity differences between atoms in a molecule. Results of ^13^C chemical shift calculations are largely improved by such a procedure with respect to those obtained using conventional CNDO/S wave fun