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Quantum chemical and molecular dynamics study of advanced solids and nanomaterials: challenging road to reality (2018 - 2021)
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Project leader Dmitry Bocharov

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The aim of this project is to develop new efficient simulation strategy for describing dynamics and anisotropic vibrational properties of advanced materials as well as chemical re-bonding and defect redistribution in complex technologically important crystals and nanomaterials. For these simulations, both density functional theory (DFT) and ab initio molecular dynamics (AIMD) have been applied. The limits of applicability of existing methods and transferability of the results obtained for regular bulk properties will be estimated on defective and low-dimensional materials. The accuracy of AIMD simulations will be validated by a direct comparison with the available temperature-dependent X-ray absorption spectra. The developed new strategy and large-scale massive parallel computer simulations will be applied for calculations on photocatalytic properties of nanostructures (nanowires, nanotubes, nanoclusters) including the calculations of the excited states and simulations of water adsorption and dissociation on photocatalyst surface for detailed understanding of the photodissociation mechanisms. The project is multidisciplinary and combines materials science, solid state chemistry, physics and computer science.

The total duration of the project is 36 months, the total cost is 133,805.88 EUR.