Kavli Affiliate: Birgitta Whaley
| First 5 Authors: Avijit Shee, Zhen Huang, Martin Head-Gordon, K. Birgitta Whaley,
| Summary:
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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