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Chapter 2 Computational methods 2.1 Theoretical descriptions of matter In the present thesis, both first principles (using density functional theory) and semiclassical modeling (using force fields) of atoms, molecules and matter have been carried out. In the following sections, both types of modeling will be de- scribed in some detail, with a focus specifically on the fundamentals of first prin- ciples modeling using density functional theory. I thereby set the stage for the modeling results that are presented in the current thesis, which include an appli- cation of force fields to study mixed rutile RuO2-TiO2, and of density functional theory to further the understanding for the HER on RuO2 and MoS2 and for the electrocatalytic properties of doped TiO2. 2.1.1 Force fields 2.1.1.1 Fundamentals of force fields Force fields (FFs) based on interatomic potentials have one main advantage over first-principles methods in their significantly lower computational cost. They there- fore see a main application in the description of e.g. proteins and other macro- molecules. However, there are also several force fields for the description of in- organic materials, including oxides. In the present thesis, the FFs that have been used are based on the combination of Coulombic interactions and Buckingham interatomic potentials with a shell model on the oxygen anions. The Coulombic interactions describe the electrostatic contribution to the interaction, and are given by 15PDF Image | Studies of Electrode Processes in Industrial Electrosynthesis
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