TY - JOUR
T1 - A high performance grid-based algorithm for computing QTAIM properties
AU - Rodriguez, J.I.
AU - Baeder, R.F.W.
AU - Ayers, P.W.
AU - Michel, C.
AU - Götz, A.W.
AU - Bo, C.
PY - 2009
Y1 - 2009
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. © 2009 Elsevier B.V. All rights reserved.
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. © 2009 Elsevier B.V. All rights reserved.
U2 - 10.1016/j.cplett.2009.02.081
DO - 10.1016/j.cplett.2009.02.081
M3 - Article
SN - 0009-2614
VL - 472
SP - 149
EP - 152
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -