A correction method for vertical transition levels (VTLs) involving defect states calculated with a supercell technique is formulated and its effectiveness is systematically verified with ten defects in prototypical materials: cubic-BN, GaN, MgO, and 3C-SiC. Without any corrections, the absolute errors are around 1 eV with moderate size supercells in most cases. In contrast, when our correction method is adopted, the absolute errors are reduced and become less than 0.12 eV in all the cases. Our correction scheme is general and will have the potential for wide application as it is adaptive for evaluating various quantities at fixed geometry, as represented by those relevant to the generalized Koopmans' theorem.

中文翻译：

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超级单元计算中涉及缺陷的垂直过渡的有限尺寸校正

提出了一种通过超级电池技术计算出的涉及缺陷状态的垂直过渡能级（VTL）的校正方法，并通过原型材料（立方晶BN，GaN，MgO和3C-SiC）中的十种缺陷系统地验证了其有效性。如果不进行任何校正，大多数情况下，中等大小的超级单元的绝对误差约为1 eV。相反，当采用我​​们的校正方法时，在所有情况下绝对误差都会减小，并变得小于0.12 eV。我们的校正方案是通用的，并且具有广阔的应用前景，因为它适合于评估固定几何形状下的各种量，如与广义Koopmans定理有关的那些量所表示的。