Real-time propagation of adaptive sampling selected configuration interaction wave function

• URL: http://arxiv.org/abs/2411.07615v1
• Date: Tue, 12 Nov 2024 07:44:02 GMT
• Title: Real-time propagation of adaptive sampling selected configuration interaction wave function
• Authors: Avijit Shee, Zhen Huang, Martin Head-Gordon, K. Birgitta Whaley,
• Abstract summary: We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI) 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 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.
• Score: 2.5294896617373905
• License:
• Abstract: 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.

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