A Wannier-first approach to chiral periodic systems

We present a periodic electronic structure method that constructs Wannier-like orbitals directly from Gaussian basis functions, eliminating the need to compute Bloch functions or perform reciprocal-space operations. Building on the approach of Pederson and Lin [Phys. Rev. B 35, 2273 (1987)], a basis of Wannier-like functions is iteratively generated within a finite Wannier domain. The crystal Kohn-Sham Hamiltonian is then projected onto this basis to update both the orbitals and electron density. We demonstrate that this method generalizes naturally to chiral and screw-symmetric systems, where the fundamental symmetry involves combined rotations and translations, without requiring large supercells. The approach accurately reproduces reference energies and band structures for 1D, 2D, and 3D systems. It also incorporates the Perdew-Zunger self-interaction correction seamlessly within its real-space framework, making it suitable for a wide range of materials with complex periodic symmetries.