[Published online Journal of Computer Chemistry, Japan Vol.20, 140-143, by J-STAGE]
<Title:> 動的分極率による励起状態計算へ向けた量子アルゴリズムqUCC-LR開発
<Author(s):> 高梨 倫哉, 吉川 武司, 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<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.
<Keywords:> Quantum computer, Excited-state calculation, Unitary coupled cluster, Linear response, Dynamical polarizability
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/4/20_2022-0007/_article/-char/ja/
<Title:> 動的分極率による励起状態計算へ向けた量子アルゴリズムqUCC-LR開発
<Author(s):> 高梨 倫哉, 吉川 武司, 中井 浩巳
<Corresponding author E-Mill:> nakai(at)waseda.jp
<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.
<Keywords:> Quantum computer, Excited-state calculation, Unitary coupled cluster, Linear response, Dynamical polarizability
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/4/20_2022-0007/_article/-char/ja/
