Accelerating Resonant Spectroscopy Simulations Using Multi-Shifted Bi-Conjugate Gradient
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866915518494015488 |
|---|---|
| author | Sharma, Prakash Xu, Luogen Xue, Fei Wang, Yao |
| author_facet | Sharma, Prakash Xu, Luogen Xue, Fei Wang, Yao |
| contents | Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide essential insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area is often limited by the numerical challenges of solving Kramers-Heisenberg-type response functions for large-scale systems. To address this, we introduce a multi-shifted biconjugate gradient algorithm that exploits the shared structure of Krylov subspaces across spectra with varying incident energies, effectively reducing the computational complexity to that of linear spectroscopies. Both mathematical proofs and numerical benchmarks confirm that this algorithm substantially accelerates spectral simulations, achieving constant complexity independent of the number of incident energies, while ensuring accuracy and stability. This development provides a scalable, versatile framework for simulating advanced spectroscopies in quantum materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_09551 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Accelerating Resonant Spectroscopy Simulations Using Multi-Shifted Bi-Conjugate Gradient Sharma, Prakash Xu, Luogen Xue, Fei Wang, Yao Strongly Correlated Electrons Computational Physics Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide essential insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area is often limited by the numerical challenges of solving Kramers-Heisenberg-type response functions for large-scale systems. To address this, we introduce a multi-shifted biconjugate gradient algorithm that exploits the shared structure of Krylov subspaces across spectra with varying incident energies, effectively reducing the computational complexity to that of linear spectroscopies. Both mathematical proofs and numerical benchmarks confirm that this algorithm substantially accelerates spectral simulations, achieving constant complexity independent of the number of incident energies, while ensuring accuracy and stability. This development provides a scalable, versatile framework for simulating advanced spectroscopies in quantum materials. |
| title | Accelerating Resonant Spectroscopy Simulations Using Multi-Shifted Bi-Conjugate Gradient |
| topic | Strongly Correlated Electrons Computational Physics |
| url | https://arxiv.org/abs/2506.09551 |