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In this paper, we analyze the numerical aspects of the inherentlymulti-reference density matrix renormalization group (DMRG) calculations on topof the periodic Kohn-Sham density functional theory (DFT) using the completeactive space (CAS) approach. Following the technical outline related to thecomputation of the Hamiltonian matrix elements and to the construction of theactive space, we illustrate the potential of the framework by studying thevertical many-body energy spectrum of hexagonal boron nitride (hBN) nano-flakesembedding a single boron vacancy point defect with prominent multi-referencecharacter. We investigate the consistency of the DMRG energy spectrum from theperspective of sample size, basis size, and active space selection protocol.Results obtained from standard quantum chemical atom-centered basiscalculations and plane-wave based counterparts show excellent agreement.Furthermore, we also discuss the spectrum of the periodic sheet which is ingood agreement with extrapolated data of finite clusters. These results pavethe way toward applying DMRG method in extended correlated solid state systems,such as point qubit in wide band gap semiconductors.

DMRG on top of plane-wave Kohn-Sham orbitals: case study of defected boron nitride