An In-Depth View of Hardware Issues, Programming Practices, and Implementation of Key Methods

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.


part |2 pages

Part I: Parallel Computing Concepts and Terminology

chapter 1|14 pages


chapter 2|28 pages

Parallel Computer Architectures

chapter 3|14 pages

Communication via Message-Passing

chapter 4|12 pages


chapter 5|22 pages

Parallel Performance Evaluation

chapter 6|22 pages

Parallel Program Design

part |2 pages

Part II: Applications of Parallel Programming in Quantum Chemistry

chapter 7|14 pages

Two-Electron Integral Evaluation

chapter 8|16 pages

The Hartree–Fock Method

chapter 10|14 pages

Local Møller–Plesset Perturbation Theory

chapter |6 pages

B Pthreads: Explicit Use of Threads