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Localized overlap algorithm for unexpanded dispersion energies.

Fazle Rob1, Alston J Misquitta2, Rafał Podeszwa3

  • 1Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.

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|March 25, 2014
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Summary
This summary is machine-generated.

A new algorithm significantly speeds up dispersion energy calculations using frequency-dependent density susceptibility (FDDS) functions. This method achieves substantial computational savings with high accuracy, crucial for large molecular systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate calculation of dispersion energies is vital for understanding intermolecular interactions.
  • Existing methods can be computationally expensive, especially for large systems.
  • Frequency-dependent density susceptibility (FDDS) functions offer a route to accurate dispersion energies.

Purpose of the Study:

  • To develop a first-principles-based, linearly scaling algorithm for calculating dispersion energies.
  • To incorporate charge-overlap effects within the FDDS framework.
  • To achieve significant computational savings without compromising accuracy.

Main Methods:

  • Developed a linearly scaling algorithm for dispersion energy calculations.
  • Utilized frequency-dependent density susceptibility (FDDS) functions.
  • Fitted transition densities in FDDSs using auxiliary atom-centered functions.
  • Employed exact formulas or asymptotic expansions for computing energy terms based on function proximity.

Main Results:

  • Achieved a 43-fold speedup for a dimer of large monomers (81 atoms each).
  • The approximate dispersion energy differed by less than 1% from the exact calculation.
  • Demonstrated that distributed asymptotic expansions can lead to significant inaccuracies (dozens of percent).
  • Showcased scalability, with minimal cost increase for larger monomers.

Conclusions:

  • The developed algorithm offers a computationally efficient and accurate method for dispersion energy calculations.
  • The approach is particularly beneficial for large molecular systems.
  • Highlights the importance of appropriate approximation methods for dispersion energy calculations.