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<p>The Kohn-Sham density functional theory (KS-DFT) has played an important role in materials simulation for a long time. To better serve the industry, it is desirable to have an integrated solution that supports different calculation tasks by KS-DFT with different corrections and modifications. In this work, we present Hylanemos, a plane wave pseudopotential (PW-PP) KS-DFT package written entirely in the Julia programming language, which could offer such a solution. First, we analyze the code design to get the flexibility needed to implement such a solution. Then, we show that its accuracy and speed are comparable to widely-used packages. Next, we show its ability to perform common tasks such as single point (SP) calculations, geometry optimization, and transition state calculations. Finally, the LDA+Gutzwiller (LDA+G) method is presented, a feature not commonly found in DFT packages. In addition, we have also developed a set of ultrasoft (US) PP through parameter adjustment and optimization. This set of PP, called Eacomp PP, has a low cutoff energy (&lt;18 Ha) and exhibits excellent performance in our benchmarks. Combining a performant package and optimized potentials will facilitate our in-depth efforts in promoting industrialization.</p>

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Hylanemos: An integrated solution for materials simulations based on Kohn-Sham DFT

  • 期刊论文

  • 发表日期：

    2025年8月22日

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  • Jianshu Jie,
  • Ming Xu,
  • Chun Wang,
  • Shiqiang Fan,
  • Fan Zhang,
  • Haifeng Zheng,
  • Yaokun Ye,
  • Ruiqi Zhang,
  • Jiahua Liu,
  • Kangming Hu,
  • Shucheng Li,
  • Qinghua Liu,
  • Yipu Zhang,
  • Linping Sun,
  • Xiaohe Song,
  • Sibai Li,
  • Yunxing Zuo,
  • Jiaxin Zheng

摘要

The Kohn-Sham density functional theory (KS-DFT) has played an important role in materials simulation for a long time. To better serve the industry, it is desirable to have an integrated solution that supports different calculation tasks by KS-DFT with different corrections and modifications. In this work, we present Hylanemos, a plane wave pseudopotential (PW-PP) KS-DFT package written entirely in the Julia programming language, which could offer such a solution. First, we analyze the code design to get the flexibility needed to implement such a solution. Then, we show that its accuracy and speed are comparable to widely-used packages. Next, we show its ability to perform common tasks such as single point (SP) calculations, geometry optimization, and transition state calculations. Finally, the LDA+Gutzwiller (LDA+G) method is presented, a feature not commonly found in DFT packages. In addition, we have also developed a set of ultrasoft (US) PP through parameter adjustment and optimization. This set of PP, called Eacomp PP, has a low cutoff energy (<18 Ha) and exhibits excellent performance in our benchmarks. Combining a performant package and optimized potentials will facilitate our in-depth efforts in promoting industrialization.