Real-time propagation of adaptive sampling selected configuration interaction wave function
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866909653326102528 |
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| author | Shee, Avijit Huang, Zhen Head-Gordon, Martin Whaley, K. Birgitta |
| author_facet | Shee, Avijit Huang, Zhen Head-Gordon, Martin Whaley, K. Birgitta |
| contents | We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short iterative Lanczos (SIL) method as the time-integrator, which provides a unitary, norm-conserving, and stable long-time propagation scheme. We used the TD-ASCI method to evaluate the time-domain correlation functions of molecular systems. The accuracy of the correlation function was assessed by Fourier transforming (FT) into the frequency domain to compute the dipole-allowed absorption spectra. The FT has been carried out with a short-time signal of the correlation function to reduce the computation time, using an efficient alternative FT scheme based on the ESPRIT signal processing algorithm. We have applied the {TD-ASCI} method to prototypical strongly correlated molecular systems and compared the absorption spectra to spectra evaluated using the equation of motion coupled cluster (EOMCC) method with a truncation at single-doubles-triples (SDT) level. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2411_07615 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Real-time propagation of adaptive sampling selected configuration interaction wave function Shee, Avijit Huang, Zhen Head-Gordon, Martin Whaley, K. Birgitta Chemical Physics Computational Physics Quantum Physics We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We employ the short iterative Lanczos (SIL) method as the time-integrator, which provides a unitary, norm-conserving, and stable long-time propagation scheme. We used the TD-ASCI method to evaluate the time-domain correlation functions of molecular systems. The accuracy of the correlation function was assessed by Fourier transforming (FT) into the frequency domain to compute the dipole-allowed absorption spectra. The FT has been carried out with a short-time signal of the correlation function to reduce the computation time, using an efficient alternative FT scheme based on the ESPRIT signal processing algorithm. We have applied the {TD-ASCI} method to prototypical strongly correlated molecular systems and compared the absorption spectra to spectra evaluated using the equation of motion coupled cluster (EOMCC) method with a truncation at single-doubles-triples (SDT) level. |
| title | Real-time propagation of adaptive sampling selected configuration interaction wave function |
| topic | Chemical Physics Computational Physics Quantum Physics |
| url | https://arxiv.org/abs/2411.07615 |