Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA.
Phys Chem Chem Phys. 2010 Jul 14;12(26):6896-920. doi: 10.1039/c002859b. Epub 2010 Jun 8.
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.
并行硬件已广泛应用于计算化学研究领域。本文综述了利用高性能并行计算平台的并行计算化学软件的现状。还讨论了硬件和软件的发展趋势及其对量子化学方法、算法和软件开发的影响。