Speaker
Description
Our group develops open-source software (BerryPI, BerryCPT) for geometric and angular characterization of Bloch states. The capabilities enable determination of topological invariants ($Z_2$) [Comp. Phys. Commun. 292, 108864 (2023)], Weyl node chirality [Comp. Phys. Commun. 270, 108147 (2022)], as well as band- and $k$-resolved (spin) Berry curvature and orbital angular momentum. The software interfaces directly with solid-state density-functional theory packages (WIEN2k and VASP) and avoids constructing maximally localized Wannier functions. To support direct comparison of calculated electronic structure with photoemission spectra, we also provide the fold2Bloch package, a general band-unfolding code that maps supercell eigenstates onto primitive-cell Bloch character and yields unfolded spectral weights along arbitrary $k$-paths for comparison with ARPES measurements [Comp. Phys. Commun. 291, 108800 (2023)]. In this presentation, we will highlight several illustrative applications of these tools to current problems in quantum and topological materials, with emphasis on momentum-resolved signatures that can guide and interpret experiments.
| Keyword-1 | Berry curvature |
|---|---|
| Keyword-2 | Topological invariants |
| Keyword-3 | Angle-resolved photoemission |