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The possibility of performing quantum chemical calculations using quantumcomputers has attracted much interest. In this regard, variational quantumdeflation (VQD) is a quantum-classical hybrid algorithm for the calculation ofexcited states with noisy intermediate-scale quantum (NISQ) devices. Althoughthe validity of this method has been demonstrated, there have been fewpractical applications, primarily because of the uncertain effect ofcalculation conditions on the results. In the present study, calculations ofthe core-excited and core-ionized states for common molecules based on the VQDmethod were simulated using a classical computer, focusing on the effects ofthe weighting coefficients applied in the penalty terms of the cost function.Adopting a simplified procedure for estimating the weighting coefficients basedon molecular orbital levels allowed these core-level states to be successfullycalculated. The O 1s core-ionized state for a water molecule was calculatedwith various weighting coefficients and the resulting ansatz states weresystematically examined. The application of this technique to functionalmaterials was demonstrated by calculating the core-level states for titaniumdioxide (TiO2) and nitrogen-doped TiO2 models. The results demonstrate that VQDcalculations employing an appropriate cost function can be applied to theanalysis of functional materials in conjunction with an experimental approach.

Calculation of core-excited and core-ionized states using variational quantum deflation method and applications to photocatalyst modelling