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