E-mail a Wiley Online Library Link

Cover Image, Volume 35, Issue 11 Journal of Computational Chemistry 35

Version of Record online: 19 MAR 2014 | DOI: 10.1002/jcc.23597

Thumbnail image of graphical abstract

The ab initio cyclic cluster model is presented by Michael F. Peintinger and Thomas Bredow on page 839 (DOI: 10.1002/jcc.23550). The similarity between this Γ-point and molecular approaches allows in principle the application of sophisticated post Hartree–Fock methods to solid-state problems. The cover background shows the treatment of four-center integrals of a periodic hydrogen chain within the Wigner–Seitz supercells of the atoms. The foreground shows the unit cell of this system. The results obtained by the conventional supercell model are fully reproduced, as shown by the crystalline orbitals of the H8 cluster.

Complete the form below and we will send an e-mail message containing a link to the selected article on your behalf

Required = Required Field