Eur. Phys. J. D (2014) 68: 239
https://doi.org/10.1140/epjd/e2014-40816-1

Regular Article

A density functional theory study of Na(H₂O)_n: an example of the impact of self-interaction corrections^*

¹ Université de Toulouse, UPS, Laboratoire de Physique Théorique, IRSAMC, 31062 Toulouse Cedex, France
² CNRS, UMR 5152, 31062 Toulouse Cedex, France
³ The Key Laboratory of Beam Technology and Material Modification of Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, P.R. China
⁴ Université de Toulouse, UPS, Laboratoire Collisions-Agrégats-Réactivité, IRSAMC, 31062 Toulouse Cedex, France
⁵ Institut für Theoretische Physik, Universität Erlangen, Staudtstraße 7, 91058 Erlangen, Germany

^a e-mail: dinh@irsamc.ups-tlse.fr

Received: 20 December 2013
Received in final form: 29 April 2014
Published online: 14 August 2014

Abstract

We present a detailed analysis of ground state and optical response properties of small metal water complexes. Such complexes represent prototypical systems for analysing chromophore effects in relation to irradiation in a biological environment. The mixing of a metal atom with organic ones leads to the coexistence of covalent and metallic bondings which requires an elaborate treatment of the self interaction correction (SIC) within density functional theory (DFT). This is a particularly key issue in the context of time dependent DFT which represents the natural tool of investigation of irradiation scenarios in such systems. We show that these complexes require a highly elaborate treatment of the SIC which can be attributed to the mixing of bonding types.