Abstract
Our reactive-infinite-order-sudden-approximation (RIOSA) numerical procedure has been revisited to single out features relevant to the parallel restructuring. Speedups obtained on a shared-memory machine, after a restructuring aimed at exploiting both the temporal and spatial parallelism of the approach, are discussed. Saved computer time has been invested in improving the theoretical approach and enriching the detail of the calculated quantities. As an application, an extensive calculation of the reactive cross section of the Li + HF system has been carried out on a potential energy surface modified according to the indications of a recent ab initio calculation. Preliminary results of a testing of the program on a distributed-memory computer architecture, are also given.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
