Abstract
I will review some fundamental aspects of atomistic simulations in high-pressure research, including the construction of the interatomic potentials and the basic methods to sample the constant-pressure and constant-temperature statistical ensemble. I will also present a couple of examples where such methods have been used to describe materials of planetary interest.
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References
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Scandolo, S. (2010). First-Principles Molecular Dynamics and Applications in Planetary Science. In: Boldyreva, E., Dera, P. (eds) High-Pressure Crystallography. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-9258-8_28
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DOI: https://doi.org/10.1007/978-90-481-9258-8_28
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