Solvers for the Hermitian and the pseudo-Hermitian Bethe-Salpeter equation in the Yambo code: Implementation and Performance
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arXiv
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| Autori principali: | , , , , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866908723868336128 |
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| author | Milev, Petru Mellado-Pinto, Blanca Nalabothula, Muralidhar Kucukalic, Ali Esquembre Alvarruiz, Fernando Ramos, Enrique Filippone, Francesco Molina-Sanchez, Alejandro Wirtz, Ludger Roman, Jose E. Sangalli, Davide |
| author_facet | Milev, Petru Mellado-Pinto, Blanca Nalabothula, Muralidhar Kucukalic, Ali Esquembre Alvarruiz, Fernando Ramos, Enrique Filippone, Francesco Molina-Sanchez, Alejandro Wirtz, Ludger Roman, Jose E. Sangalli, Davide |
| contents | We analyze the performance of two strategies in solving the structured eigenvalue problem deriving from the Bethe-Salpeter equation (BSE) in condensed matter physics. The BSE matrix is constructed with the Yambo code, and the two strategies are implemented by interfacing Yambo with the ScaLAPACK and ELPA libraries for direct diagonalization, and with the SLEPc library for the iterative approach. We consider both the Hermitian (Tamm-Dancoff approximation) and pseudo-Hermitian forms, addressing dense matrices of three different sizes. A description of the implementation is also provided, with details for the pseudo-Hermitian case. Timing and memory utilization are analyzed on both CPU and GPU clusters. Our results demonstrate that it is now feasible to handle dense BSE matrices of the order of 10^5. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_10096 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Solvers for the Hermitian and the pseudo-Hermitian Bethe-Salpeter equation in the Yambo code: Implementation and Performance Milev, Petru Mellado-Pinto, Blanca Nalabothula, Muralidhar Kucukalic, Ali Esquembre Alvarruiz, Fernando Ramos, Enrique Filippone, Francesco Molina-Sanchez, Alejandro Wirtz, Ludger Roman, Jose E. Sangalli, Davide Materials Science Distributed, Parallel, and Cluster Computing 81-04 A.0 We analyze the performance of two strategies in solving the structured eigenvalue problem deriving from the Bethe-Salpeter equation (BSE) in condensed matter physics. The BSE matrix is constructed with the Yambo code, and the two strategies are implemented by interfacing Yambo with the ScaLAPACK and ELPA libraries for direct diagonalization, and with the SLEPc library for the iterative approach. We consider both the Hermitian (Tamm-Dancoff approximation) and pseudo-Hermitian forms, addressing dense matrices of three different sizes. A description of the implementation is also provided, with details for the pseudo-Hermitian case. Timing and memory utilization are analyzed on both CPU and GPU clusters. Our results demonstrate that it is now feasible to handle dense BSE matrices of the order of 10^5. |
| title | Solvers for the Hermitian and the pseudo-Hermitian Bethe-Salpeter equation in the Yambo code: Implementation and Performance |
| topic | Materials Science Distributed, Parallel, and Cluster Computing 81-04 A.0 |
| url | https://arxiv.org/abs/2504.10096 |