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Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions

Rebolini, Elisa; Baardsen, Gustav; Hansen, Audun Skau; Leikanger, Karl Roald; Pedersen, Thomas Bondo
Journal article; AcceptedVersion; Peer reviewed
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DEC-MP2.pdf (478.5Kb)
Year
2018
Permanent link
http://urn.nb.no/URN:NBN:no-74287

CRIStin
1601214

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  • Kjemisk institutt [928]
  • CRIStin høstingsarkiv [16955]
Original version
Journal of Chemical Theory and Computation. 2018, 14 (5), 2427-2438, DOI: https://doi.org/10.1021/acs.jctc.8b00021
Abstract
We present a generalization of the divide–expand–consolidate (DEC) framework for local coupled-cluster calculations to periodic systems and test it at the second-order Møller–Plesset (MP2) level of theory. For simple model systems with periodicity in one, two, and three dimensions, comparisons with extrapolated molecular calculations and the local MP2 implementation in the Cryscor program show that the correlation energy errors of the extended DEC (X-DEC) algorithm can be controlled through a single parameter, the fragment optimization threshold. Two computational bottlenecks are identified: the size of the virtual orbital spaces and the number of pair fragments required to achieve a given accuracy of the correlation energy. For the latter, we propose an affordable algorithm based on cubic splines interpolation of a limited number of pair-fragment interaction energies to determine a pair cutoff distance in accordance with the specified fragment optimization threshold.
 
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