Block-Adaptive Quantum Mechanics: An Adaptive Divide-and-Conquer Approach to Interactive Quantum Chemistry

Maël Bosson 1 Sergei Grudinin 1, * Stephane Redon 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 a novel Block-Adaptive Quantum Mechanics (BAQM) approach to interactive quantum chemistry. Although quantum chemistry models are known to be computationally demanding, we achieve interactive rates by focusing computational resources on the most active parts of the system. BAQM is based on a divide-and-conquer technique and constrains some nucleus positions and some electronic degrees of freedom on the fly to simplify the simulation. As a result, each time step may be performed significantly faster, which in turn may accelerate attraction to the neighboring local minima. By applying our approach to the non-self-consistent Atom Superposition and Electron Delocalization Molecular Orbital theory, we demonstrate interactive rates and efficient virtual prototyping for systems containing more than a thousand of atoms on a standard desktop computer.
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Article dans une revue
Journal of Computational Chemistry, Wiley, 2013, 34 (6), pp.492-504. <10.1002/jcc.23157>
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https://hal.inria.fr/hal-00755521
Contributeur : Nano-D Equipe <>
Soumis le : mercredi 21 novembre 2012 - 14:38:15
Dernière modification le : jeudi 14 mai 2015 - 01:01:11

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Maël Bosson, Sergei Grudinin, Stephane Redon. Block-Adaptive Quantum Mechanics: An Adaptive Divide-and-Conquer Approach to Interactive Quantum Chemistry. Journal of Computational Chemistry, Wiley, 2013, 34 (6), pp.492-504. <10.1002/jcc.23157>. <hal-00755521>

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