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.
Revised: January 17, 2011 |
Published: July 14, 2010
Citation
De Jong W.A., E.J. Bylaska, N. Govind, C.L. Janssen, K. Kowalski, T. Muller, and I. Nielsen, et al. 2010.Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry.Physical Chemistry Chemical Physics. PCCP 12, no. 26:6896-6920.PNNL-SA-71071.