Curtis L Janssen, Ida M B Nielsen

Parallel Computing in Quantum Chemistry

• Broschiertes Buch

Produktbeschreibung

Through a solid assessment of parallel computing hardware issues, parallel programming practices, and implementation of key methods, this book enables readers to develop and implement efficient quantum chemistry software capable of utilizing large-scale parallel computers. It addresses specific parallel programming challenges facing quantum chemists not covered in other resources, including message-passing, multi-threading, and parallel computer architectures. The book presents in-depth performance analyses of several quantum chemistry procedures, such as the Hartree-Fock method and Møller-Plesset perturbation theory, and contains many program examples written in the C programming language.

Produktdetails

• Verlag: CRC Press
• Seitenzahl: 232
• Erscheinungstermin: 19. September 2019
• Englisch
• Abmessung: 231mm x 155mm x 18mm
• Gewicht: 227g
• ISBN-13: 9780367387501
• ISBN-10: 0367387506
• Artikelnr.: 57814856

Autorenporträt

Janssen, Curtis L.; Nielsen, Ida M. B.

Inhaltsangabe

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.