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 numberof 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.

CUSTOMER REVIEWS (Average Customer Rating: 5.0 based on 1 review)

A timely and much-needed book

This is a well-written book aimed at researchers in the field of quantum chemistry -- from graduate students to long-standing experts -- who require a concise and clear description of the most important problems facing efforts to parallelize ab initio quantum chemical programs. Given the rapid emergence of new petascale computer systems containing thousands to even millions of computing cores, the timing of this book is fitting.

Full disclosure: I know the authors of this book well. I have published two peer-reviewed journal articles with Dr. Janssen and one with Dr. Nielsen, and I received lab-directed research and development funding from Sandia National Labs through a Department of Energy project of Dr. Janssen's in 2001-2004. In addition, I reviewed the proposal for the book for Taylor and Francis publishers. However, I was not involved in the writing of the book at all. I purchased it of my own accord, and I am writing this review only because I am very impressed with the finished product.

I found the book to be tremendously enlightening. In the first half, the authors provide an overview of essential aspects and tools of parallel computing: hardware, network topology, message-passing software and methods, threading, load-balancing, etc. In addition, they give a fairly detailed explanation of methods for modeling the parallel performance (speedup and efficiency) of algorithms, as well as aspects of parallel program design. One of the strengths of the book is the way the authors make their points clearer by constantly returning to a few specific examples, including matrix-vector multiplication and the second-order Moller-Plesset perturbation theory (MP2) algorithm.

They then make use of the fundamentals developed in the first half of the book to address several key problems in quantum chemical programs: two-electron repulsion integral evaluation, the integral-direct Hartree-Fock method, as well as canonical and local MP2 energy calculations. These provide fertile soil for discussions of load balancing, collective versus one-sided communication, and hybrid (simultaneous shared- and distributed-memory) parallel methods. Each example is well-supported by performance models that provide a clear analysis of the scalability of each algorithm.

My only criticism of the book is that it stops too soon. The numerous problems associated with parallel implementation of more advanced and complicated methods, especially coupled cluster theory, are not discussed, and I would have enjoyed reading the authors' take on this area of on-going research.

Nevertheless, I believe this book will prove to be extremely valuable to those developing quantum chemical program for emerging massively parallel supercomputers. The authors' perspective on the parallelism problem is state-of-the-art, and our field would be wise to listen carefully to what they have to say.
June 08, 2008

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