Berlin 2012 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 31: Organic semiconductors II

CPP 31.11: Talk

Thursday, March 29, 2012, 12:30–12:45, C 130

Continuum Solvent Model for extended periodic Systems — •Matthias Witte, Uwe Gerstmann, Eva Rauls, and Wolf Gero Schmidt — Universität Paderborn, Germany

Solvent influences play an important role in physical chemistry and are becoming recently a matter of interest for density functional theory (DFT) [1]. In order to increase the applicability to more realistic systems one needs to combine periodic systems and a solvent model. Periodic boundary conditions are still important for condensed matter systems and surfaces. We implemented the continuum solvent model proposed by Fattebert et al. [2] in the plane wave DFT code PWscf [3]. The modified Poisson equation is solved with the Parallel algebraic MultiGrid (PMG) solver [4]. Instead of the suggested zero-Dirichlet boundary conditions we use a different approximation using the screened Hartree potential. With this approach we studied various physical properties, like e.g. the optical absorption of small model systems in solution and their dependence of the surrounding medium. First test calculations show good agreement with theoretical data.

[1] J. Tomasi et al., Chem. Rev. 105 (2005) 2999

[2] J.L. Fattebert et al., Int. J. Quantum Chem., 23 (2002) 662

[3] P. Giannozzi et al., J. Phys.: Condens. Matter 21 (2009) 395502

[4] M.J. Holst et al., J. Comput. Chem. 14 (1993) 105