An efficient method for using molecular symmetry: The presence of model geometries
β Scribed by F. Bartha; E. Kapuy; C. Kozmutza
- Book ID
- 119116313
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 477 KB
- Volume
- 122
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
The molecular symmetry has previously been used in an effective way for the reduction of the number of two-electron integrals to be calculated. Here the method is further developed in such a way that the zero integrals due to the molecular symmetry can be easily selected in advance. It is pointed ou
The article presents a fast pseudo-spectral Navier-Stokes solver for cylindrical geometries, which is shown to possess exponential rate of decay of the error. The formulation overcomes the issues related to the axis singularity, by employing in the radial direction a special set of collocation point
to overcome the time-stepping (or the pole) problem, involves coarsening the grid near the singular points, thus A method for temporal integration of the Navier-Stokes equations written in cylindrical coordinates is described. The objective is to allowing for the use of explicit time-integration. Fo