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TT: Fachverband Tiefe Temperaturen

TT 7: Correlated Electrons: Electronic Structure Calculations

TT 7.1: Talk

Monday, March 17, 2025, 15:00–15:15, H31

Wannier interpolation of reciprocal-space periodic and non-periodic matrix elements in the optimally smooth subspace — •Giulio Volpato, Stefano Mocatti, Giovanni Marini, and Matteo Calandra — Department of Physics, University of Trento, Via Sommarive 14, 38123 Povo, Italy

Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space localized, a feature often used to Fourier interpolate periodic observables in reciprocal space on ultradense momentum grids. However, Fourier interpolation cannot handle non-periodic quantities in reciprocal space, such as the oscillator strength matrix elements, which are crucial for the evaluation of optical properties. We show that a direct multidimensional interpolation in the optimally smooth subspace yields comparable accuracy with respect to Fourier interpolation at a similar or lower computational cost. This approach can also interpolate and extrapolate non-periodic observables, enabling the calculation of optical properties on ultradense momentum grids. Finally, we underline that direct interpolation in the optimally smooth subspace can be employed for periodic and non-periodic tensors of any order without any information on the position of the Wannier centers in real space.

Funded by the European Union (ERC, DELIGHT, 101052708).

Keywords: Wannier Interpolation; Electron-phonon coupling; Maximally Localized Wannier Functions; Superconductivity; First Principles calculations