Abstract

It is well established that a Chebyshev correlation function of the length 2 K can be calculated from a K-step Chebyshev propagation. Here, we propose an ansatz that such a doubling scheme can also be utilized to calculate positions and widths of narrow resonances using the low-storage filter diagonalization (LSFD) based on the damped Chebyshev propagation. This ansatz, which is shown to be numerically valid in two real molecular systems (HCO(X̃) and SO 2(C̃)), reduces the computational cost by half.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.