A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
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arXiv
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| Auteurs principaux: | , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| _version_ | 1866915883170922496 |
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| author | Bao, Taoni Li, Yuanbo Deng, Zichao Zhao, Haotian Lu, Denghui Huang, Yike Lian, Chao He, Lixin Chen, Mohan |
| author_facet | Bao, Taoni Li, Yuanbo Deng, Zichao Zhao, Haotian Lu, Denghui Huang, Yike Lian, Chao He, Lixin Chen, Mohan |
| contents | We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed abstraction layers, including unified data containers, unified linear algebra operators, and unified grid integration interfaces. These layers collectively accelerate the two most demanding parts of NAO-based RT-TDDFT: explicit real-time wavefunction propagation and real-space grid operations such as Hamiltonian construction and force evaluation under external fields. We validate the method by computing optical properties for systems ranging from finite molecules to periodic solids, showing excellent agreement with standard benchmarks. Performance evaluations on bulk silicon demonstrate that a single GPU can achieve substantial wall-clock speedup over a fully utilized dual-socket CPU node. Furthermore, distributed multi-GPU strong-scaling tests confirm high parallel efficiency over tens of GPUs. This work establishes a high-performance, portable platform for large-scale first-principles simulations of ultrafast electron dynamics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_21835 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package Bao, Taoni Li, Yuanbo Deng, Zichao Zhao, Haotian Lu, Denghui Huang, Yike Lian, Chao He, Lixin Chen, Mohan Materials Science Computational Physics We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed abstraction layers, including unified data containers, unified linear algebra operators, and unified grid integration interfaces. These layers collectively accelerate the two most demanding parts of NAO-based RT-TDDFT: explicit real-time wavefunction propagation and real-space grid operations such as Hamiltonian construction and force evaluation under external fields. We validate the method by computing optical properties for systems ranging from finite molecules to periodic solids, showing excellent agreement with standard benchmarks. Performance evaluations on bulk silicon demonstrate that a single GPU can achieve substantial wall-clock speedup over a fully utilized dual-socket CPU node. Furthermore, distributed multi-GPU strong-scaling tests confirm high parallel efficiency over tens of GPUs. This work establishes a high-performance, portable platform for large-scale first-principles simulations of ultrafast electron dynamics. |
| title | A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2603.21835 |