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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.

Project progress

July 13, 2018

During the first three months of the project systematic calculations of Cu3N and ZnO were performed using ab initio molecular dynamics in CP2K code framework. The test DFT and ab initio molecular dynamics calculations of WS2 and MoS2 bulk was performed for the project "First-principle molecular dynamics simulations of layered WS2 and MoS2 materials ". This project was submitted together with Swiss partner Dr. M. Krack (Paul Scherrer Institute) for CSCS Swiss supercomputer spring call (results of the project estimation will be announced in September 2018).

DFT atomic and electronic structure calculations of WS2 bulk and nanolayered structures were performed using the CRYSTAL14 software and the LCAO method. The article "D. Bocharov, S. Piskunov, Yu.F. Zhukovskii, R.A. Evarestov, Ab initio calculations on the electronic structure and photocatalytic properties of two-dimensional WS2 (0001) nanolayers of varying thickness" was written and submitted for review to the journal "Physica status solidi".

From May 13, 2018 to May 18, 2018 the author of the project participated in a scientific meeting on the photocatalytic processes in solids, nanostructures and nanotubes in Moscow (N.S. Kurnakov Institute of General and Inorganic Chemistry). During the meeting, the synergy between the project WATERSPLIT and the post-doctoral project was discussed with partner E. Spohr (The University of Duisburg-Essen).

From June 25, 2018 to July 3, 2018 first mobility took place at the Paul Scherer Institute, Switzerland. During the mobility with Swiss partner Dr. M. Krack were discussed the results of calculations for ScF3, Cu3N, UO2 and ZnO compounds, as well as discussed collaboration on first project stage.

On April 5, the project author participated in Latvian Radio 4 radio popular science broadcast