Master's thesis of Science (Applied Physics): Modelling van der Waals interactions in molecular systems

The document will be structured as follows: In Chapter 2 outline the methodology, discussing the computational techniques used to evaluate the interaction energies and evaluating the construction of the TT and D3(BJ) correction terms. Chapter 3 attempts to establish a foundational understanding of how these methods model vdW interactions by evaluating the performance of the corrected and uncorrected HF and DFT methods in comparison with CCSD(T) energies for a selection of inert gas dimers, and simple molecule-molecule interactions. Chapter 4 looks to understand how well this corrected approach works in larger system specifically assessing the accuracy of the most successful method found in chapter 3 for molecular-surface interactions. Finally, chapter 5 summarises the main results of this thesis and provides suggestions as to how this work could be expanded in future studies.