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Block‐adaptive quantum mechanics: An adaptive divide‐and‐conquer approach to interactive quantum chemistry
Author(s) -
Bosson Maël,
Grudinin Sergei,
Redon Stephane
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23157
Subject(s) - divide and conquer algorithms , degrees of freedom (physics and chemistry) , computer science , superposition principle , quantum , block (permutation group theory) , quantum chemistry , delocalized electron , maxima and minima , computational science , interactive simulation , atom (system on chip) , atomic orbital , statistical physics , quantum computer , theoretical computer science , quantum mechanics , algorithm , physics , electron , mathematics , simulation , molecule , parallel computing , geometry , mathematical analysis , supramolecular chemistry
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 nonself‐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. © 2012 Wiley Periodicals, Inc.