Our objective is to use quantum simulations to predict the properties of materials of interest for novel, optically addressable quantum platiorms, including quantum sensors. We plan to simulate electronic excited state properties of heterogeneous materials, inclusive of defects and interfaces, using coupled first principles molecular dynamics and electronic structure methods beyond density functional theory (DFT), as implemented in the Qbox (htp://qboxcode.org/) and WEST ( htp://west-code.org/) open-source codes. Both Qbox and WEST are optimized for and have been used on high performance DOE architectures. Qbox is also coupled with a suite of codes (SSAGES) for advanced sampling and WEST is coupled to both Qbox and Quantum Espresso (htps://www.quantum-espresso.org/). The proposed simulations are planned within the Midwest Integrated Center for Computational Materials (MICCOM; htp://miccom-center.org/), one of the computational materials science centers funded by DOE.

We will simulate point defects in wide band gap semiconductors for the realization of qubit and quantum sensors. The main deliverables are: (i) predictions of the structural and electronic properties of heterogeneous systems, to be compared with experiments in order to obtain an integrated mechanistic understanding of the interaction of defective, nanostructured and bulk materials; (ii) validated data for systems of interest for quantum technologies, computed on large-scale DOE platforms, which will serve as reference results.