2004/07/15 by Viktor Bezugly, V. Bezugly, U. Birkenheuer
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Spectroscopy and Quantum Chemical Studies #cond-mat.other
paper · pdf · doi:10.1016/j.cplett.2004.10.004
published as Chem. Phys. Lett. 399, 57 (2004) · 9 pages, 2 figures, submitted to Chem. Phys. Lett
arxiv created 2004/07/15 · openalex publication_date 2004/11/01 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both occupied and virtual ones), an effective Hamiltonian is built up whose matrix elements can easily be transferred from finite to infinite systems. To describe the correlation effects wave-function-based multireference configuration interaction (MRCI) calculations with singly and doubly excited configurations are performed. This way it is possible to generate, both, valence and conduction bands with all correlation effects taken into account. Trans-polyacetylene is chosen as a test system.