Selectively localized Wannier functions

Maximally localized Wannier functions for GW quasiparticles

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...

Exponentially Localized Wannier Functions in Periodic Zero Flux Magnetic Fields

Maximally localized Wannier functions for entangled energy bands

We present a method for obtaining well-localized Wannier-like functions ~WF’s! for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally localized WF’s method @N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 ~1997!# that the bands of interest should form an isolated group, separated by gaps from higher and lower bands...

Localized basis for effective lattice Hamiltonians: Lattice Wannier functions.

A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective Hamiltonian acts and construct for it localized basis vectors, which are the analogue of electronic Wannier functions. The results of the symmetry analysis for t...

Calculating dispersion interactions using maximally localized Wannier functions.

We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the total energy of a system calculated with density-functional theory. We test it on a set of atomic and molecular dimers of increasing complexity (argon, methane, ...