Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
Letters (Selected Paper)
Development of Quantum Algorithm qUCC-LR for Excited-State Calculation Using Dynamic Polarizability
Tomoya TAKANASHITakeshi YOSHIKAWAHiromi NAKAI
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2021 Volume 20 Issue 4 Pages 140-143

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Abstract

In this study, we propose the quantum algorithm based on the unitary coupled cluster linear response theory for excited-state calculations with single and double excitations, denoted as qUCCSD-LR. Instead of the standard eigenvalue-problem-based scheme, the algorithm utilizes the dynamical-polarizability-based scheme, where the pole relative to the frequency of an external electric field corresponds to an excited state. Numerical applications of the qUCCSD-LR method to H2 could reproduce the dynamical polarizabilities, excitation energies and oscillator strengths obtained by the standard CCSD-LR method. Furthermore, potential energy curves for the double bond rotation in the ground and excited states of C2H4 were accurately calculated by the proposed method.

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