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A general and efficient pseudopotential Fourier filtering scheme for real space methods using mask functions.

Maxim Tafipolsky1, Rochus Schmid

  • 1Lehrstuhl für Anorganische Chemie II, Organometallics and Materials Chemistry, Ruhr-Universität Bochum, D-44780 Bochum, Germany.

The Journal of Chemical Physics
|May 13, 2006
PubMed
Summary

This study introduces a Fourier filtering method to reduce positional energy dependence in real-space calculations. The technique effectively minimizes artifacts, improving accuracy for pseudopotential computations.

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Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • Real-space calculations often suffer from positional energy dependence, known as the "egg box" effect, due to pseudopotential artifacts.
  • Existing methods for mitigating this effect can be complex or computationally intensive.

Purpose of the Study:

  • To propose an efficient and accurate Fourier filtering scheme for pseudopotentials in real-space calculations.
  • To reduce the "egg box" artifact and improve the reliability of computational results.
  • To offer a method that is easy to implement and applicable across various pseudopotentials.

Main Methods:

  • An improved mask function method is utilized, incorporating atom-centered compensation charges.
  • The local part of the pseudopotential is made short-ranged for simultaneous filtering with nonlocal parts.

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  • A generic parameter set is derived and validated, alongside a strategy to monitor grid dependence.

    • Main Results:

    • The proposed filtering scheme significantly reduces positional energy dependence to below 0.1 mhartree for all tested atoms.
    • Artificial symmetry breaking in bond lengths and orbital energies is substantially decreased for systems like Si(5) clusters and C(60) molecules.
    • The method demonstrates efficiency, accuracy, and ease of implementation.

    Conclusions:

    • The Fourier filtering scheme effectively addresses the "egg box" artifact in real-space pseudopotential calculations.
    • This approach enhances the accuracy and reliability of computational simulations in physics and chemistry.
    • The method provides a robust and versatile tool for researchers, applicable to a wide range of systems.