Utilizing high performance computing for chemistry: parallel computational chemistry

Phys Chem Chem Phys. 2010 Jul 14;12(26):6896-920. doi: 10.1039/c002859b. Epub 2010 Jun 8.

Abstract

Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software development will also be discussed.