Maximally localized Wannier functions within the (L)APW+LO method

Maximally localized Wannier functions (MLWFs) form a valuable alternative to Bloch waves. They offer insight into chemical bonding and form an excellent starting point for a variety of numerical problems. Here, the authors present a robust and automated scheme for the construction of MLWFs from atomiclike orbitals in an all-electron first-principles framework. They demonstrate its applicability to a vast variety of materials covering semiconductors, (semi)metals, and complex organic-inorganic interfaces. This allows them to access electronic single-(quasi)particle energies and wavefunctions for both occupied and unoccupied states at several thousands of arbitrary points in reciprocal space at low computational cost, while retaining high precision.