title: Evaluation of the electron momentum density of crystalline systems from Ab initio linear combination of atomic orbitals calculations.
abstract: Alternative techniques are presented for the evaluation of the electron momentum density (EMD) of crystalline systems from ab initio linear combination of atomic-orbitals calculations performed in the frame of one-electron self-consistent-field Hamiltonians. Their respective merits and drawbacks are analyzed with reference to two periodic systems with very different electronic features: the fully covalent crystalline silicon and the ionic lithium fluoride. Beyond one-electron Hamiltonians, a post-Hartree-Fock correction to the EMD of crystalline materials is also illustrated in the case of lithium fluoride.
authors.affiliation: Dipartimento di Chimica IFM, Centre of Excellence NIS (Nanostructured Interfaces and Surfaces), Universitá di Torino, via P. Giuria 5, I-10125 Torino, Italy. alessandro.erba@unito.it
authors.forename: Alessandro
authors.initials: A
authors.lastname: Erba
authors.forename: Cesare
authors.initials: C
authors.lastname: Pisani