Elimination, in electronic structure calculations, of redundant orbital products

Dietrich Foerster (1)

1 CPMOH - Centre de physique moléculaire optique et hertzienne

We propose a direct method for reducing the dimension of the space of orbital products that occur, for example, in the calculation of time dependent density functional theory linear response and in Hedin's GW approximation to the electron propagator. We do this by defining, within the linear space of orbital products, a subspace of dominant directions that are associated with a certain eigenvalue problem. These directions span the entire linear space of products with an error that decreases approximately exponentially with their number. Our procedure works best for atomic orbitals of finite range and it avoids the use of extra sets of auxiliary fit functions.

Domaines: Analyse de données, Statistiques et Probabilités [physics.data-an]

Dietrich Foerster. Elimination, in electronic structure calculations, of redundant orbital products. Journal of Chemical Physics, 2008, 128, pp.034108. ⟨10.1063/1.2821021⟩. ⟨hal-00346568⟩