Solid-State embedding theory

• WF-in-DFT
• DFT-in-DFT

Member of Graduiertenkolleg 2247 QM³

Project Description (P8):

Surface photochemistry occurs in many instances and the atomistic understanding of underlying elementary processes, for example in adsorbate-semiconductor systems, remains a great challenge.

Therefore, it is required to consider systems with many atoms. Until now, we have used the periodic slab approach (Crystal17), embedded cluster models and stochastic wave-packet calculations to simulate photochemical reactions on metal oxide surfaces (H₂O absorbed on WO₃/Anatase-TiO₂) on DFT and CASSCF/NEVPT2 level of theory. Currently, we focus on a new embedding scheme: projection-based DFT-in-DFT and wavefunction-in-DFT embedding. The spotlight will be on the application of the CASSCF/NEVPT2 as a wavefunction method in the embedding scheme for studying electronically excited states of the CO adsorption on Si(100) surfaces. Furthermore, the description of the environment with a DFT method enables to model different surface coverages, which will be a crucial step towards investigating real systems. Additionally, the new used program package MOLPRO allows the calculation of non-adiabatic coupling elements.

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