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Previously, calculations showed that the channeling of low-energy ions in SWCNTs leads to the emergence of many-particle interactions, which leads to the establishment of a special regime of particle motion in the SWCNT channel, similar to gliding [1]. In this work, using TD-DFT [2] and ab initio molecular dynamics [3] methods, a similar mechanism was considered, taking into account many-particle interactions from first principles.
The model is based on the PBE functionality; the STO-3G and 6-31G basis sets were used.
The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University [4].
References
1. Vorobyeva, E.A., Stepanov, A.V. & Evseev, A.P. Effect of Many-Particle Interactions on the Transport Properties of Low-Energy Ions in Carbon Nanotubes. Moscow Univ. Phys. 78, 551–556 (2023). https://doi.org/10.3103/S0027134923040227
2. Runge, Erich; Gross, E. K. U. (1984). "Density-Functional Theory for Time-Dependent Systems". Physical Review Letters. 52 (12): 997–1000. Bibcode:1984PhRvL..52..997R. doi:10.1103/PhysRevLett.52.997
3. A. Ojanpera, V. Havu, L. Lehtovaara, M. Puska, “Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method”, J. Chem. Phys. 136, 144103 (2012).
4. Vl. Voevodin, A. Antonov, D. Nikitenko, P. Shvets, S. Sobolev, I. Sidorov, K. Stefanov, Vad. Voevodin, S. Zhumatiy: Supercomputer Lomonosov-2: Large Scale, Deep Monitoring and Fine Analytics for the User Community. In Journal: Supercomputing Frontiers and Innovations, Vol.6, No.2 (2019). pp.4–11. DOI:10.14529/jsfi190201
