Doctoral thesis
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Critical evaluation of the effect of anharmonicity and dispersion interactions using density functional theory on structural and spectroscopic properties of selected inorganic compounds

ContributorsSethio, Daniel
Defense date2017-07-26
Abstract

Density functional theory (DFT) in its modern Kohn-Sham formulation provides an efficient framework for the accurate characterization of the properties of many-electron systems in solid-state physics and in chemistry. In this thesis, DFT has been applied to the prediction of the structural and spectroscopic properties of selected inorganic compounds.

Keywords
  • Density functional theory
  • Dispersion correction
  • Anharmonicity
  • Vibrational spectroscopy
Citation (ISO format)
SETHIO, Daniel. Critical evaluation of the effect of anharmonicity and dispersion interactions using density functional theory on structural and spectroscopic properties of selected inorganic compounds. Doctoral Thesis, 2017. doi: 10.13097/archive-ouverte/unige:96319
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Creation08/24/2017 2:26:00 PM
First validation08/24/2017 2:26:00 PM
Update time03/15/2023 1:57:24 AM
Status update03/15/2023 1:57:23 AM
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