We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal translations and, at the minimum, are orthogonal. The Wannier functions are used to calculate the total energy, lattice constant, bulk modulus, and the frequ...

Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation of bulklike Wannier functions in the interior, and an unexpected one arising from net currents carried by Wannier functions near the surface. Each contributio...

We derive the closure relation for N polaritons made of three different types of excitons: bosonized excitons, Frenkel, or Wannier excitons. In the case of polaritons made of Wannier excitons, we show how this closure relation, which appears as nondiagonal, may reduce to the one of N elementary bosons, the photons, with its 1 /N! prefactor, or to the one of N Wannier excitons, with its 1 /N! 2 ...

We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave functions from such GW calculations can be used within this Wannier framework. These Wannier functions can be used to interpolate the many-body band structure from t...

The accurate prediction of the band gaps halide perovskites within density functional theory is known to be challenging. recently developed Wannier-localized optimally tuned screened range-separated hybrid was shown highly for fundamental standard semiconductors and insulators. This achieved by selecting parameters satisfy an ansatz that generalizes ionization potential theorem removal charge f...

We present a formalism to calculate the macroscopic magnetoelectric monopolization from first principles within the density functional theory framework. An expression for the monopolization in the case of insulating collinear magnetism is derived first in terms of spin-polarized Wannier functions then recast as a Berry phase. We propose an extension to the general, non-collinear case which we i...

We present a reformulation of the plane-wave pseudopotential method for insulators. This new approach allows us to perform density-functional calculations by solving directly for ‘‘nonorthogonal generalized Wannier functions’’ rather than extended Bloch states. We outline the theory on which our method is based and present test calculations on a variety of systems. Comparison of our results wit...

2014 The difference between the position operator and the conjugate of the quasi-momentum operator is expressed in terms of Wannier functions. This provides a simple approach to polarization and to electron dynamics in crystals. J. Phys. France 50 (1989) 2629-2635 15 SEPTEMBRE 1989, Classification Physics Abstracts 71.55C 77.20 03.65 The use of Wannier functions to describe electronic phenomena...