A density functional theory based method to quantify energetic contributions to the chemical bond in periodic systems

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Chemical bonding concepts enable scientists to categorize, understand and interpret the vast information existent about chemical compounds and predict new, promising targets for synthesis. Since a chemical bond is not an uniquely defined quantity, methods for analysis based on quantum chemical investigations have a prominent place in molecular chemistry but are far less developed in surface and solid-state science. However, a comprehensive picture of surfaceadsorbate interactions and bonding in solids is needed to understand existing systems, establish trends and predict future directions for experiments. Analysis methods focussing on the bond energy as the driving force for chemical bonding are very promising in this respect. In this project, the energy decomposition analysis method (EDA) well-established for molecular systems will be implemented in a periodic framework and extended to an orbital-resolved combined charge- and energy-analysis (EDA-NOCV). Initially, the performance of the method will be tested for prototype molecular crystals and surface-adsorbate complexes. This enables an extension toward more complex systems and application of the method in ongoing and future projects.