Utilizing high performance computing for chemistry: parallel computational chemistry.
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.
de Jong
Wibe A
WA
Pacific Northwest National Laboratory, P.O. Box 999, Richland, WA 99352, USA. bert.dejong@pnl.gov
Bylaska
Eric
E
Govind
Niranjan
N
Janssen
Curtis L
CL
Kowalski
Karol
K
Müller
Thomas
T
Nielsen
Ida M B
IM
van Dam
Hubertus J J
HJ
Veryazov
Valera
V
Lindh
Roland
R