Interactive quantum chemistry: A divide-and-conquer ASED-MO method

Maël Bosson 1 Antoine Plet 1 Sergei Grudinin 1 Stephane Redon 1, * Caroline Richard 1
* Auteur correspondant
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, LJK - Laboratoire Jean Kuntzmann, INPG - Institut National Polytechnique de Grenoble
Abstract : We present interactive quantum chemistry simulation at the atom superposition and electron delocalization molecular orbital (ASED-MO) level of theory. Our method is based on the divide-and-conquer (D&C) approach, which we show is accurate and efficient for this non-self-consistent semiempirical theory. The method has a linear complexity in the number of atoms, scales well with the number of cores, and has a small prefactor. The time cost is completely controllable, as all steps are performed with direct algorithms, i.e., no iterative schemes are used. We discuss the errors induced by the D&C approach, first empirically on a few examples, and then via a theoretical study of two toy models that can be analytically solved for any number of atoms. Thanks to the precision and speed of the D&C approach, we are able to demonstrate interactive quantum chemistry simulations for systems up to a few hundred atoms on a current multicore desktop computer. When drawing and editing molecular systems, interactive simulations provide immediate, intuitive feedback on chemical structures. As the number of cores on personal computers increases, and larger and larger systems can be dealt with, we believe such interactive simulations--even at lower levels of theory--should thus prove most useful to effectively understand, design and prototype molecules, devices and materials.
Type de document :
Article dans une revue
Journal of Computational Chemistry, Wiley, 2012, 33 (7), pp.779-790. 〈10.1002/jcc.22905〉
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Contributeur : Nano-D Equipe <>
Soumis le : mercredi 21 novembre 2012 - 14:11:44
Dernière modification le : lundi 27 août 2018 - 11:09:28

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Maël Bosson, Antoine Plet, Sergei Grudinin, Stephane Redon, Caroline Richard. Interactive quantum chemistry: A divide-and-conquer ASED-MO method. Journal of Computational Chemistry, Wiley, 2012, 33 (7), pp.779-790. 〈10.1002/jcc.22905〉. 〈hal-00755498〉



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