Excited state properties of liquid water
- 11 December 2008
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 21 (3), 033101
- https://doi.org/10.1088/0953-8984/21/3/033101
Abstract
In this paper, we give an overview of the state of the art in calculations of the electronic band structure and absorption spectra of water. After an introduction to the main theoretical and computational schemes used, we present results for the electronic and optical excitations of water. We focus mainly on liquid water, but spectroscopic properties of ice and vapor phase are also described. The applicability and the accuracy of first-principles methods are discussed, and results are critically presented.Keywords
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