Hannover 2013 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 13: Quantum Chemistry and Molecular Dynamics II

MO 13.2: Vortrag

Dienstag, 19. März 2013, 14:15–14:30, F 107

Implementation and first Applications of a Continuum Solvent Model for the DFT Package GPAW — •Alexander Held, Mohamed Hassan, and Michael Walter — FMF Uni Freiburg, Germany

Continuum solvent models provide a tool to transfer quantum mechanical (QM) calculations from the gas phase into the liquid phase with little extra computational costs. The solute is treated at the QM level, whereas the interaction with the solvent is described by a continuum model [1].

We present the implementation of a continuum solvent model with a smooth dielectric function [2, 3] for the density functional theory package GPAW [4]. The calculated solvation free energies for a test set consisting of ions and neutral organic molecules agree well with previous implementations.

As a first application, we compare spiropyran/merocyanine isomerization energies in the gas phase and in water with and without interaction with graphene.

[1] J. Tomasi, B. Mennucci and R. Cammi, Chem. Rev. 2005, 105, 2999-3093

[2] V. M. Sánchez, M. Sued and D. A. Scherlis, J. Chem. Phys. 131, 174108 (2009)

[3] O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012)

[4] https://wiki.fysik.dtu.dk/gpaw/