Calculation of Core-Excited and Core-Ionized States Using Variational Quantum Deflation Method and Applications to Photocatalyst Modeling.

ABSTRACT: The possibility of performing quantum-chemical calculations using quantum computers has attracted much interest. Variational quantum deflation (VQD) is a quantum-classical hybrid algorithm for the calculation of excited states with noisy intermediate-scale quantum devices. Although the validity of this method has been demonstrated, there have been few practical applications, primarily because of the uncertain effect of calculation conditions on the results. In the present study, calculations of the core-excited and core-ionized states for common molecules based on the VQD method were examined using a classical computer, focusing on the effects of the weighting coefficients applied in the penalty terms of the cost function. Adopting a simplified procedure for estimating the weighting coeffi

SUBMITTER: Shirai S 

PROVIDER: S-EPMC8973155 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature