GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package
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arXiv
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| Autores principales: | , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866910643462864896 |
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| author | Zhang, Haochong Deng, Zichao Liu, Yu Liu, Tao Chen, Mohan Yin, Shi He, Lixin |
| author_facet | Zhang, Haochong Deng, Zichao Liu, Yu Liu, Tao Chen, Mohan Yin, Shi He, Lixin |
| contents | With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of materials. However, the inherent complexity and substantial computational demands of first-principles algorithms, such as density functional theory, limit their use in larger systems. The rapid development of heterogeneous computing, particularly General-Purpose Graphics Processing Units (GPGPUs), has heralded new prospects for enhancing the performance and cost-effectiveness of first-principles algorithms. We utilize GPGPUs to accelerate the electronic structure algorithms in Atomic-orbital Based Ab-initio Computation at USTC (ABACUS), a first-principles computational package based on the linear combination of atomic orbitals (LCAO) basis set. We design algorithms on GPGPU to efficiently construct and diagonalize the Hamiltonian of a given system, including the related force and stress calculations. The effectiveness of this computational acceleration has been demonstrated through calculations on twisted bilayer graphene with the system size up to 10,444 atoms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_09399 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package Zhang, Haochong Deng, Zichao Liu, Yu Liu, Tao Chen, Mohan Yin, Shi He, Lixin Materials Science Computational Physics With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of materials. However, the inherent complexity and substantial computational demands of first-principles algorithms, such as density functional theory, limit their use in larger systems. The rapid development of heterogeneous computing, particularly General-Purpose Graphics Processing Units (GPGPUs), has heralded new prospects for enhancing the performance and cost-effectiveness of first-principles algorithms. We utilize GPGPUs to accelerate the electronic structure algorithms in Atomic-orbital Based Ab-initio Computation at USTC (ABACUS), a first-principles computational package based on the linear combination of atomic orbitals (LCAO) basis set. We design algorithms on GPGPU to efficiently construct and diagonalize the Hamiltonian of a given system, including the related force and stress calculations. The effectiveness of this computational acceleration has been demonstrated through calculations on twisted bilayer graphene with the system size up to 10,444 atoms. |
| title | GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2409.09399 |