Shared-memory parallelization of a local correlation multi-reference CI program
作者： Johannes M. Dieterich , David B. Krisiloff , Alexander Gaenko , Florian Libisch , Theresa L. Windus
DOI: 10.1016/J.CPC.2014.08.016
关键词:
摘要: Abstract We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks the total parallel speedup show reasonable scaling for typical modern computing system setups. The efficient use available resources will extend simulations on this high level theory into new size regime. demonstrate framework using local-correlation multireference computations alkyl-substituted dioxirane and solvated methyl nitrene as examples.
harvard.edu
osti.gov
sci-hub.se 参考文章(57)
Eric F. V. Scriven, Azides and nitrenes : reactivity and utility Academic Press. ,(1984)
Jack Dongarra, Steven Huss-Lederman, David W. Walker, Steve W. Otto, Marc Snir, MPI: The Complete Reference ,(1996)
Michael J. Travers, Daniel C. Cowles, Eileen P. Clifford, G. Barney Ellison, Paul C. Engelking, Photoelectron spectroscopy of the CH3N− ion Journal of Chemical Physics. ,vol. 111, pp. 5349- 5360 ,(1999) , 10.1063/1.479795
W?odzis?aw Duch, Jacek Karwowski, Coupling constants in the direct configuration interaction method Theoretical Chemistry Accounts. ,vol. 51, pp. 175- 188 ,(1979) , 10.1007/BF00572926
Derek Walter, Andrew B. Szilva, Keith Niedfeldt, Emily A. Carter, Local weak-pairs pseudospectral multireference configuration interaction Journal of Chemical Physics. ,vol. 117, pp. 1982- 1993 ,(2002) , 10.1063/1.1487816
Lufeng Zou, Robert S. Paton, Albert Eschenmoser, Timothy R. Newhouse, Phil S. Baran, K. N. Houk, Enhanced Reactivity in Dioxirane C-H Oxidations via Strain Release: A Computational and Experimental Study Journal of Organic Chemistry. ,vol. 78, pp. 4037- 4048 ,(2013) , 10.1021/JO400350V
Paul N. Day, Jan H. Jensen, Mark S. Gordon, Simon P. Webb, Walter J. Stevens, Morris Krauss, David Garmer, Harold Basch, Drora Cohen, An effective fragment method for modeling solvent effects in quantum mechanical calculations Journal of Chemical Physics. ,vol. 105, pp. 1968- 1986 ,(1996) , 10.1063/1.472045
Tomasz Janowski, Alan R. Ford, Peter Pulay, Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files Journal of Chemical Theory and Computation. ,vol. 3, pp. 1368- 1377 ,(2007) , 10.1021/CT700048U
Włodzisław Duch, Jacek Karwowski, Symmetric group approach to configuration interaction methods Computer Physics Reports. ,vol. 2, pp. 93- 170 ,(1985) , 10.1016/0167-7977(85)90001-2
K. R. Shamasundar, Gerald Knizia, Hans-Joachim Werner, A new internally contracted multi-reference configuration interaction method. Journal of Chemical Physics. ,vol. 135, pp. 054101- 054101 ,(2011) , 10.1063/1.3609809