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

被引：0
作者：
Phuong Mai Dinh
Cong Zhang Gao
Peter Klüpfel
Paul-Gerhard Reinhard
Eric Suraud
Marc Vincendon
Jing Wang
Feng Shou Zhang
机构：
[1] Université de Toulouse,
[2] UPS,undefined
[3] Laboratoire de Physique Théorique,undefined
[4] IRSAMC,undefined
[5] CNRS,undefined
[6] UMR 5152,undefined
[7] The Key Laboratory of Beam Technology and Material Modification of Ministry of Education,undefined
[8] College of Nuclear Science and Technology,undefined
[9] Beijing Normal University,undefined
[10] Université de Toulouse,undefined
[11] UPS,undefined
[12] Laboratoire Collisions-Agrégats-Réactivité,undefined
[13] IRSAMC,undefined
[14] Institut für Theoretische Physik,undefined
[15] Universität Erlangen,undefined
来源：
The European Physical Journal D | 2014年 / 68卷
关键词：
Density Functional Theory; Ionization Potential; Local Density Approximation; Time Dependent Density Functional Theory; Plasmon Peak;
D O I：
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学科分类号：
摘要：
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.
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