摘要
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom.Wedemonstrate itspotentialbypresenting a specific implementationof periodic range-separated DFT coupled to a quantum circuit ansatz,whereby the variational quantum eigensolver and the quantum equation-of-motion algorithm are used to obtain the low-lying spectrum of the embedded fragment Hamiltonian.The application of this scheme to study localized electronic states in materials is showcased through the accurate prediction of the optical properties of the neutral oxygen vacancy in magnesium oxide(MgO).Despite some discrepancies in the position of the main absorption band,the method demonstrates competitive performance compared to state-of-the-art ab initio approaches,particularly evidenced by the excellent agreement with the experimental photoluminescence emission peak.
基金
supported by the NCCR MARVEL,a National Center of Competence in Research,funded by the Swiss National Science Foundation(grant number 205602)
supported by the Swiss National Science Foundation in the formof Ambizione grant No.PZ00P2_174227(VVR).
