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Issue 23, 2013
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An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics

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Abstract

The calculation of molecular response properties in dynamic molecular systems is a major challenge that requires sampling over many steps of, e.g., Born–Oppenheimer molecular dynamics (BO-MD) simulations. We present an extrapolation scheme to accelerate such calculations for multiple steps within BO-MD trajectories or equivalently within other sampling methods of conformational space. The extrapolation scheme is related to the one introduced by Pulay and Fogarasi [Chem. Phys. Lett., 2004, 386, 272] for self-consistent field (SCF) energy calculations. We extend the extrapolation to the quantities within our density matrix-based Laplace-transformed coupled perturbed SCF (DL-CPSCF) method that allows for linear-scaling calculations of response properties for large molecular systems. Here, we focus on the example of calculating NMR chemical shifts for which the number of required DL-CPSCF iterations reduces by roughly 40–70%.

Graphical abstract: An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics

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Publication details

The article was received on 16 Jan 2013, accepted on 11 Apr 2013 and first published on 10 May 2013


Article type: Paper
DOI: 10.1039/C3CP50204J
Citation: Phys. Chem. Chem. Phys., 2013,15, 9392-9396

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    An extrapolation method for the efficient calculation of molecular response properties within Born–Oppenheimer molecular dynamics

    D. Flaig and C. Ochsenfeld, Phys. Chem. Chem. Phys., 2013, 15, 9392
    DOI: 10.1039/C3CP50204J

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