Theoretical optical spectroscopy of complex systems

• Published in: Journal of electron spectroscopy and related phenomena 2013-08, Vol.189, p.46-55
• Main Authors: Conte, A. Mosca, Violante, C., Missori, M., Bechstedt, F., Teodonio, L., Ippoliti, E., Carloni, P., Guidoni, L., Pulci, O.
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Biomass; Complex systems; Computer simulation; Density Functional Theory; Electronics; Many body; Mathematical models; Optical properties; Solvents; Spectroscopy; Surface chemistry; Theoretical spectroscopy
• ISSN: 0368-2048; 1873-2526
• DOI: 10.1016/j.elspec.2013.02.002

► We review some theoretical condensed matter ab initio spectroscopic computational techniques. ► We show several applications ranging from 0 to 3 dimensional systems. ► For each system studied, we show which kind of information it is possible to obtain by performing these calculations. We review here some of the most reliable and efficient computational theoretical ab initio techniques for the prediction of optical and electronic spectroscopic properties and show some important applications to molecules, surfaces, and solids. We investigate the role of the solvent in the optical absorption spectrum of indole molecule. We study the excited-state properties of a photo-active minimal model molecule for the retinal of rhodopsin, responsible for vision mechanism in animals. We then show a study about spectroscopic properties of Si(111) surface. Finally we simulate a bulk system: paper, that is mainly made of cellulose, a pseudo-crystalline material representing 40% of annual biomass production in the Earth.