Utilizing high performance computing for chemistry: parallel computational chemistry
Wibe Albert de Jong, Eric J. Bylaska, Niranjan Govind, Curtis L. Janssen, Karol Kowalski, Thomas J. Müller, Ida M. B. Nielsen, Hubertus J. J. van Dam, Valera Veryazov, Roland H. Lindh · Physical Chemistry Chemical Physics · 2010
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.