Regensburg 2004 – wissenschaftliches Programm

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CPP: Chemische Physik und Polymerphysik

CPP 16: POSTER: Computational Physics, Complex Systems

CPP 16.2: Poster

Dienstag, 9. März 2004, 17:00–19:00, B

Optical absorption of water and ice calculated from first principles — •Patrick H. Hahn, Wolf G. Schmidt, Kaori Seino, Martin Preuss, and Friedhelm Bechstedt — Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena

The electronic excitations of water as the most important solvent play a crucial role for many biological, chemical and physical processes. We present first-principles calculations on the structural, electronic and optical properties of cubic and hexagonal ice and of single water-molecules. Thereby we proceed in three steps: (i) DFT-GGA calculations are used to determine the structurally relaxed ground state, (ii) self-energy effects are included within the GW approximation, and (iii) the Bethe-Salpeter equation is solved using an equation of motion approach [1] to include the effects of electron-hole attraction. The inclusion of many-particle effects in the calculation of both ice and single water molecules leads to an excellent agreement with the experimental results.

[1] Phys. Rev. Lett. 88, 016402 (2002).