Multi-domain muffin tin finite element density functional calculations for small molecules

Abstract

In this contribution a multi domain finite element density functional code for molecules is presented. The method makes use of higher order elements to enforce the continuity of the orbitals between the spherical domains and the interstitial domain. The salient computational details of the algorithm are described in some detail. Results of calculations for the orbital energies of methane, ethane, water, ammonia and benzene are given and compared with those obtained using GPAW.