This pioneering and much needed resource is the first to address the specifichardware 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 chemistryprograms. 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. INDICE: 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 MA ller--Plesset Perturbation Theory.Local MA ller--Plesset Perturbation Theory. Appendices. Index.
- ISBN: 978-1-4200-5164-3
- Editorial: CRC Press
- Encuadernacion: Rústica
- Páginas: 232
- Fecha Publicación: 06/05/2008
- Nº Volúmenes: 1
- Idioma: Inglés