Abstract
Recent development in hybrid elecronic-density-functional/molecular-dynamics simulation schemes is reviewed. In the hybrid scheme, a total system is partitioned into the quantum-mechanical (QM) region treated by the electronicdensity-functional theory and the molecular dynamics (MD) region in which atoms are interacting through the empirical inter-atomic potential. In the former hybrid scheme [Ogata et al., Comp. Phys. Comm. 149 (2002) 30], appropriate selection of QM atoms for seamless coupling between the QM and MD regions is limited. Novel hybrid scheme that is free from the limitation is presented.
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Ogata, S. (2004). Development of Hybrid Electronic-Density-Functional/Molecular-Dynamics Simulation Schemes for Ceramics and Semiconductors. In: Kitagawa, H., Shibutani, Y. (eds) IUTAM Symposium on Mesoscopic Dynamics of Fracture Process and Materials Strength. Solid Mechanics and its Applications, vol 115. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-2111-4_41
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DOI: https://doi.org/10.1007/978-1-4020-2111-4_41
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