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We used the finite temperature ab initio MD code of A. Alavi and T. Deutsch, built from the code CPMD, version 3.0, developed by J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello, and M. Tuckerman, at MPI für Festkörperforschung and IBM Zurich Research Laboratory (1990-1996).
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25
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xc is approximated by its Tel = 0 expression, since its finite-temperature corrections are negligible at the temperatures and the electronic densities of our system. See F. Perrot and M. W. C. Dharmawardana, Phys. Rev. A 30, 2619 (1984); D. G. Kanhere, P. V. Panat, A. K. Rajagopal, and J. Callaway, ibid. 33. 490 (1986).
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xc is approximated by its Tel = 0 expression, since its finite-temperature corrections are negligible at the temperatures and the electronic densities of our system. See F. Perrot and M. W. C. Dharmawardana, Phys. Rev. A 30, 2619 (1984); D. G. Kanhere, P. V. Panat, A. K. Rajagopal, and J. Callaway, ibid. 33. 490 (1986).
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See, for instance, M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Oxford Science Publications, Clarendon Press, Oxford, 1987). Since our simulation time is short we do not expect that our computed diffusion coefficient is very accurate; however, at least qualitatively, it describes well the different behavior of the system at different values of the electronic temperature.
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