Coupling interoperable software for quantum simulations of materials*

The functionality of most materials depends critically on the integration of dissimilar components and on the interfaces that arise between them. The description of such heterogeneous components requires the development and deployment of first principles methods, coupled to appropriate dynamical descriptions of matter. For the prediction and design of multiple properties of materials, it is essential to develop interoperable codes which can be efficiently coupled to each other to perform complex tasks. We discuss the coupled use of the WEST (http://west-code.org) and Qbox (http://qboxcode.org) codes to simulate the structural and spectroscopic characterization of materials¹, including calculations of the electronic properties of insulators and semiconductors hosting optically addressable spin-defects for quantum information science². We present simulations that include machine learning techniques and hybrid classical-quantum computations aimed at studying both optically activated processes at finite temperature and strongly correlated states³.

[1] Nguyen et al., Phys. Rev. Lett. 122, 237402 (2019)
[2] Ma et al., Phys. Chem. Chem. Phys. (2020)
[3] Ma et al., npj Comput. Mater. 6, 85 (2020)