Volume 26, Issue 4
Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format

Jun Fang, Xingyu Gao & Haifeng Song

Commun. Comput. Phys., 26 (2019), pp. 1196-1223.

Published online: 2019-07

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  • Abstract

The projector augmented-wave (PAW) method is an important approach for electronic structure calculations based on the Kohn–Sham density functional theory. And the PAW atomic dataset plays an essential role in the implementation and application of the method. The intensive use of proprietary datasets with limited metadata in previous years has led to difficulties in both the cross-validation of PAW codes and the understanding of the accuracy and transferability of PAW atomic data. In this work, we focus on the open-source ABINIT Jollet–Torrent–Holzwarth (JTH) dataset library in the PAW-XML format and investigate the implementation techniques to clarify how the atomic data participate in the computations. We propose an intermediate dataset that extends the original PAW-XML one by atomic quantities in derived forms, which facilitate the PAW implementation using the JTH library and cover the differences between PAW datasets. Our implementation is validated by comparing the structural property results of representative bulk materials and molecules with those calculated by ABINIT using the same datasets. Moreover, we discuss the feasibility of using the intermediate dataset for a quick support of PAW-XML datasets in existing PAW code.

  • Keywords

Density functional theory, PAW method, PAW-XML dataset.

  • AMS Subject Headings

81Q99, 33F05, 68U99

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

fang jun@iapcm.ac.cn (Jun Fang)

gao xingyu@iapcm.ac.cn (Xingyu Gao)

song haifeng@iapcm.ac.cn (Haifeng Song)

  • BibTex
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  • TXT
@Article{CiCP-26-1196, author = {Fang , Jun and Gao , Xingyu and Song , Haifeng }, title = {Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format}, journal = {Communications in Computational Physics}, year = {2019}, volume = {26}, number = {4}, pages = {1196--1223}, abstract = {

The projector augmented-wave (PAW) method is an important approach for electronic structure calculations based on the Kohn–Sham density functional theory. And the PAW atomic dataset plays an essential role in the implementation and application of the method. The intensive use of proprietary datasets with limited metadata in previous years has led to difficulties in both the cross-validation of PAW codes and the understanding of the accuracy and transferability of PAW atomic data. In this work, we focus on the open-source ABINIT Jollet–Torrent–Holzwarth (JTH) dataset library in the PAW-XML format and investigate the implementation techniques to clarify how the atomic data participate in the computations. We propose an intermediate dataset that extends the original PAW-XML one by atomic quantities in derived forms, which facilitate the PAW implementation using the JTH library and cover the differences between PAW datasets. Our implementation is validated by comparing the structural property results of representative bulk materials and molecules with those calculated by ABINIT using the same datasets. Moreover, we discuss the feasibility of using the intermediate dataset for a quick support of PAW-XML datasets in existing PAW code.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2018-0302}, url = {http://global-sci.org/intro/article_detail/cicp/13234.html} }
TY - JOUR T1 - Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format AU - Fang , Jun AU - Gao , Xingyu AU - Song , Haifeng JO - Communications in Computational Physics VL - 4 SP - 1196 EP - 1223 PY - 2019 DA - 2019/07 SN - 26 DO - http://doi.org/10.4208/cicp.OA-2018-0302 UR - https://global-sci.org/intro/article_detail/cicp/13234.html KW - Density functional theory, PAW method, PAW-XML dataset. AB -

The projector augmented-wave (PAW) method is an important approach for electronic structure calculations based on the Kohn–Sham density functional theory. And the PAW atomic dataset plays an essential role in the implementation and application of the method. The intensive use of proprietary datasets with limited metadata in previous years has led to difficulties in both the cross-validation of PAW codes and the understanding of the accuracy and transferability of PAW atomic data. In this work, we focus on the open-source ABINIT Jollet–Torrent–Holzwarth (JTH) dataset library in the PAW-XML format and investigate the implementation techniques to clarify how the atomic data participate in the computations. We propose an intermediate dataset that extends the original PAW-XML one by atomic quantities in derived forms, which facilitate the PAW implementation using the JTH library and cover the differences between PAW datasets. Our implementation is validated by comparing the structural property results of representative bulk materials and molecules with those calculated by ABINIT using the same datasets. Moreover, we discuss the feasibility of using the intermediate dataset for a quick support of PAW-XML datasets in existing PAW code.

Jun Fang, Xingyu Gao & Haifeng Song. (2019). Implementation of the Projector Augmented-Wave Method: The Use of Atomic Datasets in the Standard PAW-XML Format. Communications in Computational Physics. 26 (4). 1196-1223. doi:10.4208/cicp.OA-2018-0302
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