Parallel Computing in Computational Chemistry

This book is based on “Parallel Computing in Computational Chemistry” symposium held at the 207th ACS National Meeting in San Diego, March 13 -17, 1994. It covers papers that are a reflection of authors’ work. It can be useful to both novice and experienced parallel computational chemists. Novice readers can benefit from topics such as concepts and jargon of parallel chemistry, overview of parallel ab initio programs, program GAMESS, psudocodes, and various algorithms in parallel molecular dynamics. More experienced parallel computational chemists can enjoy such topics as object-oriented programming, Tool Command Language (TCL), Global Arrays (GA) package, parallel fast multipole approximation, the force decomposition algorithm, and the use of distributed shared memory in post-Hartree -Fock calculations. In the book one can learn about a variety of methods and hardware usage in computational chemistry from parallel Single InstructionMultiple Data (SIMD) machines to cost effective workstation clusters. Zahra Behdadfar Kamarei Isfahan Uni Versity of Technology, Iran