WEKO3
アイテム
Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on the Real-Space Grids Using 3D-Parallel Fast Fourier Transform
https://repo.qst.go.jp/records/79078
https://repo.qst.go.jp/records/7907815e8a1a8-690f-4a30-9702-4d1be2dcd8cc
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2019-11-08 | |||||
| タイトル | ||||||
| タイトル | Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on the Real-Space Grids Using 3D-Parallel Fast Fourier Transform | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Takahashi, Hideaki
× Takahashi, Hideaki× Sakuraba, Shun× Morita, Akihiro× Shun, Sakuraba |
|||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Two types of implementation of the Hartree-Fock exchange energy were developed with the real-space grid approach for the purpose to achieve a high efficiency in the parallel execution of the hybrid exchange functional in the density functional theory (DFT). First, a parallel implementation of the three-dimensional (3D) 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. The comparison of the parallel performances for the exchange energy calculation were made between these two approaches and it was revealed that the calculation with the FFT method is faster that that with CG. The method with FFT is more advantageous than CG because the larger band width can be available in the collective MPI 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 SCF step, which made a significant contribution to expedite the convergence. | |||||
| 書誌情報 |
Journal of Chemical Information and Modeling 巻 60, 号 3, p. 1376-1389, 発行日 2020-02 |
|||||
| 出版者 | ||||||
| 出版者 | ACS | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 1549-9596 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1021/acs.jcim.9b01063 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1021/acs.jcim.9b01063 | |||||
