TY - JOUR
T1 - A high performance grid-based algorithm for computing QTAIM properties
AU - Rodríguez, Juan I.
AU - Bader, Richard F.W.
AU - Ayers, Paul W.
AU - Michel, Carine
AU - Götz, Andreas W.
AU - Bo, Carles
N1 - Funding Information:
We would like to thank Dr. Erik Van Lenthe, Dr. Pier Philipsen, Dr. Alexei Yakovlev, Dr. Stan Van Gisbergen, and Dr. Todd Keith for useful discussions about this work and for proofreading this manuscript. J.I.R. gratefully acknowledge the Vrije Universiteit Amsterdam theoretical chemistry group and all SCM people for hosting him during the development of this work and for sharing their computer facilities. J.I.R. also thanks Miss. Silvia Dimitrova for her insightful discussions and for LMBABB. J.I.R. and P.W.A. acknowledge research support from NSERC.
PY - 2009/4/6
Y1 - 2009/4/6
N2 - An improved version of our method for computing QTAIM [J.I. Rodríguez, A.M. Köster, P.W. Ayers, A. Santos-Valle, A. Vela, G. Merino, J. Comput. Chem. (2009), in press, doi:10.1002/jcc.21134] is presented. Vectorization and parallelization of the previous algorithm, together with molecular symmetry, make the present algorithm as much as two orders of magnitude faster than our original method. The present method scales linearly with both system size and the number of processors. The performance of the method is demonstrated by computing the QTAIM atomic properties of a series of carbon nanotubes. Our results show that the CPU time for a QTAIM property calculation is comparable to that of a SCF-single point calculation. The accuracy of the original method is also improved.
AB - An improved version of our method for computing QTAIM [J.I. Rodríguez, A.M. Köster, P.W. Ayers, A. Santos-Valle, A. Vela, G. Merino, J. Comput. Chem. (2009), in press, doi:10.1002/jcc.21134] is presented. Vectorization and parallelization of the previous algorithm, together with molecular symmetry, make the present algorithm as much as two orders of magnitude faster than our original method. The present method scales linearly with both system size and the number of processors. The performance of the method is demonstrated by computing the QTAIM atomic properties of a series of carbon nanotubes. Our results show that the CPU time for a QTAIM property calculation is comparable to that of a SCF-single point calculation. The accuracy of the original method is also improved.
UR - http://www.scopus.com/inward/record.url?scp=62949165686&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2009.02.081
DO - 10.1016/j.cplett.2009.02.081
M3 - Artículo
SN - 0009-2614
VL - 472
SP - 149
EP - 152
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -