Parallel Computing in Quantum Chemistry

Informationen zum Autor Janssen! Curtis L.; Nielsen! Ida M. B. Klappentext This pioneering and much needed resource is the first to address the specific hardware and software challenges of those scientists developing or using parallel quantum chemistry software; and in filling that gap serves as comprehensive reference for designing! implementing! and using parallel quantum chemistry programs.?? The first part covers such topics of relevance as parallel architectures! network topologies! and message passing! as well as parallel programming paradigms and performance modeling. The second part discusses parallel implementation of important and widely use quantum chemistry methods based on the concepts covered. The authors also describe currently available parallel quantum chemistry software. Zusammenfassung Enables readers to develop and implement efficient quantum chemistry software capable of utilizing large-scale parallel computers. This book addresses specific parallel programming challenges facing quantum chemists that are not covered in other resources, including message-passing, multi-threading, and parallel computer architectures. Inhaltsverzeichnis Introduction. Parallel Computer Architectures. Communication via Message-Passing. Multi-Threading.Parallel Performance Evaluation.Parallel Program Design.Two-Electron Integral Evaluation.The Hartree-Fock Method.Second-Order Møller-Plesset Perturbation Theory.Local Møller-Plesset Perturbation Theory. Appendices. Index.

Dettagli sul prodotto

• Autori: Curtis L. Janssen, Curtis L. (Sandia National Laboratories Janssen, Curtis L. Nielsen Janssen, Janssen Curtis L., Ida M. B. Nielsen, Ida M. B. (Sandia National Laboratories Nielsen, Nielsen Ida M. B.
• Editore: CRC Press
• Lingue: Inglese
• Formato: Copertina rigida
• Pubblicazione: 25.04.2008
• EAN: 9781420051643
• ISBN: 978-1-4200-5164-3
• Dimensioni: 165 mm x 243 mm x 18 mm
• Categorie: Scienze naturali, medicina, informatica, tecnica > Informatica, EDP > Tematiche generali, enciclopedie; MATHEMATICS / General, SCIENCE / Chemistry / General, SCIENCE / Chemistry / Physical & Theoretical, computer science, Life sciences: general issues, Physical Chemistry, Information technology: general issues, Information technology: general topics, Chemical physics