Utilizing fast multipole expansions for efficient and accurate quantum-classical molecular dynamics simulations

Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solu...

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Bibliographic Details
Published in:The Journal of chemical physics 2015-03, Vol.142 (10), p.104108-104108
Main Authors: Schwörer, Magnus, Lorenzen, Konstantin, Mathias, Gerald, Tavan, Paul
Format: Article
Language:English
Subjects:
ACCURACY
Alanine
ALANINES
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Computer simulation
DENSITY FUNCTIONAL METHOD
Density functional theory
EFFICIENCY
GAIN
HAMILTONIANS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Mechanics
Molecular dynamics
MOLECULAR DYNAMICS METHOD
MOLECULES
Parallel processing
Physics
QUANTUM MECHANICS
Simulation
SOLUTES
SOLVENTS
WATER
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Summary:Recently, a novel approach to hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulations has been suggested [Schwörer et al., J. Chem. Phys. 138, 244103 (2013)]. Here, the forces acting on the atoms are calculated by grid-based density functional theory (DFT) for a solute molecule and by a polarizable molecular mechanics (PMM) force field for a large solvent environment composed of several 10(3)-10(5) molecules as negative gradients of a DFT/PMM hybrid Hamiltonian. The electrostatic interactions are efficiently described by a hierarchical fast multipole method (FMM). Adopting recent progress of this FMM technique [Lorenzen et al., J. Chem. Theory Comput. 10, 3244 (2014)], which particularly entails a strictly linear scaling of the computational effort with the system size, and adapting this revised FMM approach to the computation of the interactions between the DFT and PMM fragments of a simulation system, here, we show how one can further enhance the efficiency and accuracy of such DFT/PMM-MD simulations. The resulting gain of total performance, as measured for alanine dipeptide (DFT) embedded in water (PMM) by the product of the gains in efficiency and accuracy, amounts to about one order of magnitude. We also demonstrate that the jointly parallelized implementation of the DFT and PMM-MD parts of the computation enables the efficient use of high-performance computing systems. The associated software is available online.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4914329