Calculation of Matrix Elements for Optical Transitions

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Abstract
A careful analysis of the formulas for optical interband matrix elements yields expressions in which additional surface integrals appear. These additional terms cannot be neglected in calculations of optical properties, because both the initial and the final states have extended wave functions. – A calculation of the imginary part of ϵ(0, ω) for copper shows that an application of the ∇V‐matrix element leads to considerable errors at low exciting energies.