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An Efficient Linear-Scaling Electrostatic Coupling for Treating Periodic Boundary Conditions in QM/MM Simulations

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Scuola Normale Superiore di Pisa, Piazza dei Cavalieri 7, I-56125 Pisa, Italy, and Computational Science, Department of Chemistry and Applied Biosciences, ETH Zürich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland
Cite this: J. Chem. Theory Comput. 2006, 2, 5, 1370–1378
Publication Date (Web):August 5, 2006
Copyright © 2006 American Chemical Society

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    A new linear-scaling method based on a multigrid approach to treat long-range electrostatic interactions in hybrid quantum mechanics/molecular mechanics (QM/MM) simulations is described. The scheme has been implemented in the context of a QM calculation based on density functional theory (DFT). The method is tested on an analytical model to validate the new algorithm. Two realistic problems in α-quartz crystals and a zwitterionic dipeptide (GLY-ALA) in water have been chosen as further tests. Results from QM/MM calculations with periodic boundary conditions (PBC) show that the use of PBC is essential when studying highly ordered crystal structures, unless a carefully designed MM crystal is used for the calculation. With a general shaped MM subsystem, the absence of PBC leads to an incorrect description of Kohn−Sham band gaps and charge density. The present method allows periodic boundary conditions to be used in molecular simulations of biological and material science systems.


     Corresponding author fax:  +41919138817; e-mail: [email protected].

     Scuola Normale Superiore di Pisa.

     ETH Zürich.

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