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Interactive quantum chemistry: A divide‐and‐conquer ASED‐MO method
Author(s) -
Bosson Mäel,
Richard Caroline,
Plet Antoine,
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.22905
Subject(s) - divide and conquer algorithms , superposition principle , atom (system on chip) , computer science , quantum chemistry , quantum , delocalized electron , electron delocalization , electronic structure , statistical physics , computational science , theoretical computer science , algorithm , chemistry , molecule , quantum mechanics , computational chemistry , parallel computing , physics , supramolecular chemistry
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. © 2012 Wiley Periodicals, Inc.