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DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride

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    Condensed Matter, Interfaces, and Materials

    DMRG on Top of Plane-Wave Kohn–Sham Orbitals: A Case Study of Defected Boron Nitride
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2021, 17, 2, 1143–1154
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    https://doi.org/10.1021/acs.jctc.0c00809
    Published January 13, 2021
    Copyright © 2021 American Chemical Society
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    Abstract

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    In this paper, we analyze the numerical aspects of the inherent multireference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn–Sham density functional theory using the complete active space approach. The potential of the framework is illustrated by studying hexagonal boron nitride nanoflakes embedding a charged single boron vacancy point defect by revealing a vertical energy spectrum with a prominent multireference character. We investigate the consistency of the DMRG energy spectrum from the perspective of sample size, basis size, and active space selection protocol. Results obtained from standard quantum chemical atom-centered basis calculations and plane-wave based counterparts show excellent agreement. Furthermore, we also discuss the spectrum of the periodic sheet which is in good agreement with extrapolated data of finite clusters. These results pave the way toward applying the DMRG method in extended correlated solid-state systems, such as point defect qubit in wide band gap semiconductors.

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    This article is cited by 22 publications.

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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2021, 17, 2, 1143–1154
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.0c00809
    Published January 13, 2021
    Copyright © 2021 American Chemical Society
    Request reuse permissions

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