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Daubechies wavelets as a basis set for density functional pseudopotential calculations.

Luigi Genovese1, Alexey Neelov, Stefan Goedecker

  • 1CEA, INAC, SP2M, L_Sim, 38054 Grenoble Cedex 9, FranceInstitut fur Physik, Universitat Basel, Klingelbergstr. 82, 4056 Basel, Switzerland. luigi.genovese@cea.fr

The Journal of Chemical Physics
|July 16, 2008
PubMed
Summary
This summary is machine-generated.

Daubechies wavelets offer an accurate and efficient method for electronic structure calculations. This powerful basis set is implemented in the ABINIT software, showing excellent performance and convergence for parallel computing.

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Area of Science:

  • Computational physics and chemistry
  • Materials science

Background:

  • Daubechies wavelets are orthogonal and localized in real and Fourier space.
  • Basis sets are crucial for accurate electronic structure calculations.

Purpose of the Study:

  • To present a detailed method for density functional electronic structure calculations using Daubechies wavelets.
  • To highlight the efficiency and accuracy of this computational approach.

Main Methods:

  • Utilizing Daubechies wavelets as a systematic basis set.
  • Implementing the method within the ABINIT free software package.
  • Performing density functional electronic structure calculations.

Main Results:

  • The implemented method demonstrates high systematic convergence properties.
  • The code exhibits very good computational performance.
  • Excellent efficiency was observed for parallel calculations.

Conclusions:

  • Daubechies wavelets provide a powerful and efficient basis set for electronic structure calculations.
  • The ABINIT implementation offers a robust tool for computational materials science.
  • This approach facilitates accurate and scalable electronic structure modeling.