Utilizing high performance computing for chemistry: parallel computational chemistry
Wibe A. de Jong,Eric Bylaska,Niranjan Govind,Curtis L. Janssen,Karol Kowalski,Thomas Müller,Ida M. B. Nielsen,Hubertus J. J. van Dam,Valera Veryazov,Roland Lindh
Physical Chemistry Chemical Physics Pub Date : 06/08/2010 00:00:00 , DOI:10.1039/C002859B
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.

Graphical abstract: Utilizing high performance computing for chemistry: parallel computational chemistry