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The discovery of atom-like spin emitters associated with defects intwo-dimensional (2D) wide-bandgap (WBG) semiconductors presents newopportunities for highly tunable and versatile qubits. So far, the study ofsuch spin emitters has focused on defects in hexagonal boron nitride (hBN).However, hBN necessarily contains a high density of nuclear spins, which areexpected to create a strong incoherent spin-bath that leads to poor coherenceproperties of spins hosted in the material. Therefore, identification of newqubit candidates in other 2DWBG materials is necessary. Given time demands of$ab~initio$ methods, new approaches for rapid screening and calculation ofidentifying properties of suitable atom-like qubits are required. In this work,we present two new methods for rapid estimation of the zero-phonon line (ZPL),a key property of atomic qubits in WBG materials. First, this ZPL is calculatedby exploiting Janak's theorem. For finite changes in occupation, we provide theleading-order estimate of the correction to the ZPL obtained using Janak'stheorem, which is more rapid than the standard method ($\Delta$SCF). Next, wealso demonstrate an approach to converging excited states that is faster forsystems with small strain than the standard approach used in the $\Delta$SCFmethod. We illustrate these methods using the case of the singly negativelycharged calcium vacancy in SiS$_2$, which we are the first to propose as aqubit candidate. This work has the potential to assist in accelerating thehigh-throughput search for quantum defects in materials, with applications inquantum sensing and quantum computing.

Methods to Accelerate High-Throughput Screening of Atomic Qubit Candidates in van der Waals Materials