Subspace representations in ab initio methods for strongly correlated systems

We present a generalized definition of subspace occupancy matrices in ab initio methods for strongly correlated materials, such as DFT+U and DFT+DMFT, which is appropriate to the case of nonorthogonal projector functions. By enforcing the tensorial consistency of all matrix operations, we are led to a subspace projection operator for which the occupancy matrix is tensorial and accumulates only contributions which are local to the correlated subspace at hand. For DFT+U in particular, the resulting contributions to the potential and ionic forces are automatically Hermitian, without resort to symmetrization, and localized to their corresponding correlated subspace. The tensorial invariance of the occupancies, energies and ionic forces is preserved. We illustrate the effect of this formalism in a DFT+U study using self-consistently determined projectors.

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