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Efficient multi-scale computation of products of orbitals in electronic structure calculations

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Computing and Visualization in Science

Abstract

The computation of two-electron integrals in electronic structure calculations is a major bottleneck in Hartree-Fock, density functional theory and post-Hartree-Fock methods. For large systems, one has to compute a huge number of two-electron integrals for these methods which leads to very high computational costs. The adaptive computation of products of orbitals in wavelet bases provides an important step towards efficient algorithms for the treatment of two-electron integrals in tensor product formats. For this, we use the non-standard approach of Beylkin which avoids explicit coupling between different resolution levels. We tested the efficiency of the algorithm for the products of orbitals in Daubechies wavelet bases and computed the two-electron integrals. This paper contains the detailed procedure and corresponding error analysis.

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Authors and Affiliations

  1. Max-Planck-Institut für Mathematik in den Naturwissenschaften, Inselstr. 22, 04103, Leipzig, Germany

    Sambasiva Rao Chinnamsetty & Wolfgang Hackbusch

  2. Institut für Mathematik, Technische Universität Berlin, Strasse des 17. Juni 136, 10623, Berlin, Germany

    Heinz-Jürgen Flad

Authors
  1. Sambasiva Rao Chinnamsetty
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  2. Wolfgang Hackbusch
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  3. Heinz-Jürgen Flad
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Correspondence to Heinz-Jürgen Flad.

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Communicated by Gabriel Wittum.

Supported by German Research Foundation (DFG) Priority Program 1145: Modern and universal first principles methods for many-electron systems in chemistry and physics.

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Chinnamsetty, S.R., Hackbusch, W. & Flad, HJ. Efficient multi-scale computation of products of orbitals in electronic structure calculations. Comput. Visual Sci. 13, 397–408 (2010). https://doi.org/10.1007/s00791-011-0153-9

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