publications

2026

SC ’26

MakoXC: Rearchitecting DFT Exchange–Correlation with Matrix-Aligned and Knowledge-Organized Sparsity

Haozhi Han, Fusong Ju, Jing Bai, Ruge Zhang, and 7 more authors

CCF-A

In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 2026

DOI Bib

@inproceedings{makoxc2026sc,
  title = {MakoXC: Rearchitecting DFT Exchange–Correlation with Matrix-Aligned and Knowledge-Organized Sparsity},
  author = {Han, Haozhi and Ju, Fusong and Bai, Jing and Zhang, Ruge and Zhao, Xiang and Yuan, Liang and Zhang, Yunquan and Cao, Ting and Yunxin, Liu and Chen, Yifeng and Li, Kun},
  booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC)},
  year = {2026},
  doi = {10.48550/arXiv.2609.01025},
  rank = {CCF-A}
}

ISC ’26

Pushing a Single GPU to Its Limits and Scaling to Tens of Thousands: RL-Guided, Physically Consistent KMC for Nuclear Materials Simulation

Haozhi Han, Qi Li, Ruge Zhang, Haipeng Jia, and 5 more authors

In ISC High Performance 2026 Research Paper Proceedings (40th International Conference), Jun 2026

DOI Bib

@inproceedings{escapekmc2026isc,
  title = {Pushing a Single GPU to Its Limits and Scaling to Tens of Thousands: RL-Guided, Physically Consistent KMC for Nuclear Materials Simulation},
  author = {Han, Haozhi and Li, Qi and Zhang, Ruge and Jia, Haipeng and Zhang, Yunquan and Chen, Yifeng and Cao, Ting and Liu, Yunxin and Li, Kun},
  booktitle = {ISC High Performance 2026 Research Paper Proceedings (40th International Conference)},
  year = {2026},
  month = jun,
  pages = {1--12},
  publisher = {Prometeus GmbH},
  doi = {10.23919/ISC.2026.11520507}
}

Preprint

Unfolding an Atomistic World: Atomistic Simulation of Reactor Pressure Vessel Steel Across Year-and-Meter Scales

Haozhi Han, Ruge Zhang, Haoquan Chen, Yifeng Chen, and 7 more authors

arXiv preprint arXiv:2604.24091, Apr 2026

DOI arXiv Bib

@article{atomworld2026,
  title = {Unfolding an Atomistic World: Atomistic Simulation of Reactor Pressure Vessel Steel Across Year-and-Meter Scales},
  author = {Han, Haozhi and Zhang, Ruge and Chen, Haoquan and Chen, Yifeng and Jia, Haipeng and Yuan, Liang and Zhang, Yunquan and Cao, Ting and Liu, Yunxin and Zhang, Ya-Qin and Li, Kun},
  journal = {arXiv preprint arXiv:2604.24091},
  year = {2026},
  month = apr,
  doi = {10.48550/arXiv.2604.24091}
}

2025

JCP

ABACUS: An electronic structure analysis package for the AI era

Weiqing Zhou, Daye Zheng, Qianrui Liu, Denghui Lu, and 54 more authors

The Journal of Chemical Physics, Nov 2025

DOI Bib

@article{abacus2025,
  title = {ABACUS: An electronic structure analysis package for the AI era},
  author = {Zhou, Weiqing and Zheng, Daye and Liu, Qianrui and Lu, Denghui and Liu, Yu and Lin, Peize and Huang, Yike and Peng, Xingliang and Bao, Jie J and Cai, Chun and Jin, Zuxin and Wu, Jing and Zhang, Haochong and Jin, Gan and Ji, Yuyang and Shen, Zhenxiong and Liu, Xiaohui and Sun, Liang and Cao, Yu and Sun, Menglin and Liu, Jianchuan and Chen, Tao and Liu, Renxi and Li, Yuanbo and Han, Haozhi and Liang, Xinyuan and Bao, Taoni and Deng, Zichao and Liu, Tao and Chen, Nuo and Ren, Hongxu and Zhang, Xiaoyang and Liu, Zhaoqing and Fu, Yiwei and Liu, Maochang and Li, Zhuoyuan and Wen, Tongqi and Tang, Zechen and Xu, Yong and Duan, Wenhui and Wang, Xiaoyang and Gu, Qiangqiang and Dai, Fu-Zhi and Zheng, Qijing and Zhong, Yang and Xiang, Hongjun and Gong, Xingao and Zhao, Jin and Zhang, Yuzhi and Ou, Qi and Jiang, Hong and Liu, Shi and Xu, Ben and Xu, Shenzhen and Ren, Xinguo and He, Lixin and Zhang, Linfeng and Chen, Mohan},
  journal = {The Journal of Chemical Physics},
  year = {2025},
  month = nov,
  volume = {163},
  number = {19},
  pages = {192501},
  publisher = {AIP Publishing},
  doi = {10.1063/5.0297563}
}

SC ’25

Matrix Is All You Need: Rearchitecting Quantum Chemistry to Scale on AI Accelerators

Haozhi Han, Kun Li, Fusong Ju, Qi Li, and 4 more authors

CCF-A

In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 2025

Featured by Microsoft Academic Collaboration Official

DOI Bib

@inproceedings{matrix2025sc,
  title = {Matrix Is All You Need: Rearchitecting Quantum Chemistry to Scale on AI Accelerators},
  author = {Han, Haozhi and Li, Kun and Ju, Fusong and Li, Qi and Chen, Yifeng and Zhang, Yunquan and Cao, Ting and Yang, Mao},
  booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC)},
  year = {2025},
  doi = {10.1145/3712285.3759829},
  note = {<span class="pub-feature-label">Featured by</span> <a class="pub-feature-link" href="https://mp.weixin.qq.com/s/t3LFewL9gZ_5Y3atrdpv1A" target="_blank" rel="noopener">Microsoft Academic Collaboration Official</a>},
  rank = {CCF-A}
}

SC ’25

SparStencil: Retargeting Sparse Tensor Cores to Scientific Stencil Computations via Structured Sparsity Transformation

Qi Li, Kun Li, Haozhi Han, Liang Yuan, and 6 more authors

CCF-A🏆 Best Student Paper Award Finalist

In Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 2025

DOI Bib

@inproceedings{sparstencil2025sc,
  title = {SparStencil: Retargeting Sparse Tensor Cores to Scientific Stencil Computations via Structured Sparsity Transformation},
  author = {Li, Qi and Li, Kun and Han, Haozhi and Yuan, Liang and Chen, Junshi and Zhang, Yunquan and Chen, Yifeng and An, Hong and Cao, Ting and Yang, Mao},
  booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (SC)},
  year = {2025},
  doi = {10.1145/3712285.3759820},
  honor = {🏆 Best Student Paper Award Finalist},
  rank = {CCF-A}
}

Preprint

SwarmThinkers: Learning Physically Consistent Atomic KMC Transitions at Scale

Qi Li, Kun Li, Haozhi Han, Honghui Shang, and 5 more authors

arXiv preprint arXiv:2505.20094, 2025

In review

arXiv

PPoPP ’25

FlashFFTStencil: Bridging Fast Fourier Transforms to Memory-Efficient Stencil Computations on Tensor Core Units

Haozhi Han, Kun Li, Wei Cui, Donglin Bai, and 6 more authors

CCF-A

In Proceedings of the 30th ACM SIGPLAN Annual Symposium on Principles and Practice of Parallel Programming (PPoPP), 2025

Presented at CCF HPC China 2025

DOI Bib

@inproceedings{flashfftstencil2025ppopp,
  title = {FlashFFTStencil: Bridging Fast Fourier Transforms to Memory-Efficient Stencil Computations on Tensor Core Units},
  author = {Han, Haozhi and Li, Kun and Cui, Wei and Bai, Donglin and Zhang, Yiwei and Yuan, Liang and Chen, Yifeng and Zhang, Yunquan and Cao, Ting and Yang, Mao},
  booktitle = {Proceedings of the 30th ACM SIGPLAN Annual Symposium on Principles and Practice of Parallel Programming (PPoPP)},
  year = {2025},
  doi = {10.1145/3710848.3710897},
  note = {<span class="pub-feature-label">Presented at</span> <a class="pub-feature-link" href="https://ccf.org.cn/hpcchina2025/schedule_d_2007" target="_blank" rel="noopener">CCF HPC China 2025</a>},
  rank = {CCF-A}
}

PPoPP ’25

Jigsaw: Toward Conflict-free Vectorized Stencil Computation by Tessellating Swizzled Registers

Yiwei Zhang, Kun Li, Liang Yuan, Haozhi Han, and 3 more authors
CCF-A
In Proceedings of the 30th ACM SIGPLAN Annual Symposium on Principles and Practice of Parallel Programming (PPoPP), 2025

DOI

2026

2025