Regensburg 2004 – scientific programme

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CPP: Chemische Physik und Polymerphysik

CPP 5: Computational Physics

CPP 5.5: Talk

Monday, March 8, 2004, 11:00–11:15, H 39

Time-depedent density functional theory applied in molecules, liquids and solids — •Ari P Seitsonen and Jürg Hutter — Universität Zürich

Time-dependent density functional theory (TDDFT) is a versatile method which can be applied also to the determination of excitation energies in materials similarly as the density functional theory (DFT) in the ground state. We apply the new implementation [J. Hutter, JCP (2003)] of the method in the CPMD code. This enables us to calculate the excitation energies and properties such as forces on the ions in the excited state, employing the plane wave basis set/pseudo potential method. We report applications in molecules, liquids and solids, and we discuss both the advantages and the shortcomings of the method. As examples we mention small molecules, solvation of tetrazine and acetone in water and defects in diamond.