Fully relativistic two-component-spinor approach in the ultrasoft-pseudopotential plane-wave method

The Pseudopotential Plane Wave Approach

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LDA + DMFT implemented with the pseudopotential plane - wave approach

We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme uses, as input for the DMFT calculations, a tight-binding Hamiltonian obtained from the planewave calculations by projecting onto atomic-centered symmetry-const...

Nonorthogonal generalized Wannier function pseudopotential plane-wave method

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...

Electronic polarization in the ultrasoft pseudopotential formalism

An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify the usual Berry-phase expression, and also give rise to a second term that takes the form of a conventional expectation value.

Mixed ultrasoft/norm-conserved pseudopotential scheme.