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.

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.