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Van der Waals Interactions in Complex Materials

Final Report Summary - VDW-CMAT (Van der Waals Interactions in Complex Materials)

My team has developed, implemented, and applied a hierarchy of efficient methods for an accurate description of van der Waals (vdW) interactions in complex materials. These ubiquitous interactions arise from quantum-mechanical electron density fluctuations and are of large importance for virtually all molecules and materials. However, an accurate description of vdW interactions is extremely challenging due to their intrinsic quantum-mechanical many-body nature. The main outcome of the project consists of: (1) Developed the many-body dispersion (MBD) framework for vdW interactions, (2) Implemented MBD in several state-of-the-art computer codes, (3) New insights into non-local wavelike charge density fluctuations and their role in vdW interactions that allow new control mechanisms for self-assembly of complex materials.