DOE OSTI · 984206
Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry
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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.
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De Jong, Wibe A, Bylaska, Eric J, Govind, Niranjan, Janssen, Curtis L, Kowalski, Karol, Muller, Thomas, Nielsen, Ida, van Dam, Hubertus JJ, Veryazov, Valera V, Lindh, Roland. 2010-07-14. Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry. https://doi.org/10.1039/c002859b
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