Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform

研究成果: Article査読

抄録

Two types of implementation of the Hartree-Fock (HF) exchange energy were developed with the real-space grid approach for the purpose of achieving high efficiency in the parallel execution of the hybrid exchange functional in the density functional theory. First, a parallel implementation of the three-dimensional fast Fourier transform (FFT), referred to as PFFT, was adapted to solve the Poisson equations for the electrostatic potentials of the densities of the orbital pairs. In the other approach, the Poisson equations were solved iteratively through the conjugate gradient (CG) procedures where the operation of Laplacian was parallelized by the domain decomposition scheme. Comparison of the parallel performances for the exchange energy calculation was made between these two approaches, and it was revealed that the calculation with the FFT method is faster than that with CG. The method with FFT is more advantageous than CG because a larger bandwidth can be made available in the collective message passing interface communication associated with the parallel execution of FFT. We also implemented the projection operator to circumvent the laborious calculation of the exchange energy at every self-consistent field step, which made a significant contribution to expedite the convergence. To assess the accuracy of our implementation, the association energies of a hydrated ion were computed, which showed excellent agreement with those given by the Gaussian 09 program employing sophisticated basis sets.

本文言語English
ページ(範囲)1376-1389
ページ数14
ジャーナルJournal of chemical information and modeling
60
3
DOI
出版ステータスPublished - 2020 3 23

ASJC Scopus subject areas

  • 化学 (全般)
  • 化学工学(全般)
  • コンピュータ サイエンスの応用
  • 図書館情報学

フィンガープリント

「Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル