Parallel Computing in Quantum Chemistry

Two MPQC authors, Ida M. B. Nielsen and Curtis L. Janssen, have published the book "Parallel Computing in Quantum Chemistry". This book is not specific to MPQC, but does use MPQC to illustrate the use of parallel computing by quantum chemistry algorithms. In addition to discussing code in the standard MPQC release, code was specifically developed to illustrate the effects that different parallelization schemes have on both performance and ease of programming. The book is shipping now and can be obtained from online retailers.

From the Publisher

Exploring the challenges of parallel programming from the perspective of quantum chemists, Parallel Computing in Quantum Chemistry thoroughly covers topics relevant to designing and implementing parallel quantum chemistry programs.
Focusing on good parallel program design and performance analysis, the first part of the book deals with parallel computer architectures and parallel computing concepts and terminology. The authors discuss trends in hardware, methods, and algorithms; parallel computer architectures and the overall system view of a parallel computer; message-passing; parallelization via multi-threading; measures for predicting and assessing the performance of parallel algorithms; and fundamental issues of designing and implementing parallel programs.
The second part contains detailed discussions and performance analyses of parallel algorithms for a number of important and widely used quantum chemistry procedures and methods. The book presents schemes for the parallel computation of two-electron integrals, details the Hartree-Fock procedure, considers the parallel computation of second-order Møller-Plesset energies, and examines the difficulties of parallelizing local correlation methods.
Through a solid assessment of parallel computing hardware issues, parallel programming practices, and implementation of key methods, this invaluable book enables readers to develop efficient quantum chemistry software capable of utilizing large-scale parallel computers.
Features

Serves as the first comprehensive reference for designing and developing parallel quantum chemistry software
Addresses specific parallel programming challenges facing quantum chemists that are not covered in other resources, including message-passing, multi-threading, and parallel computer architectures
Presents in-depth performance analyses of several important quantum chemistry procedures and methods, such as the Hartree-Fock method and M?ller-Plesset perturbation theory
Contains many program examples written in the C programming language Includes appendices that discuss the Message-Passing Interface (MPI), multi-threaded programming with Pthreads, and compiler extensions (OpenMP)