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Based on ab initio software packages using nonorthogonal localized orbitals,we develop a general scheme of calculating response functions. We test theperformance of this method by calculating nonlinear optical responses ofmaterials, like the shift current conductivity of monolayer WS2, and achievegood agreement with previous calculations. This method bears many similaritiesto Wannier interpolation, which requires a challenging optimization of Wannierfunctions due to the conflicting requirements of orthogonality andlocalization. Although computationally heavier compared to Wannierinterpolation, our procedure avoids the construction of Wannier functions andthus enables automated high throughput calculations of linear and nonlinearresponses related to electrical, magnetic and optical material properties.

First-principles calculation of optical responses based on nonorthogonal localized orbitals