Abstract
Liquids that involve changes in electronic structure are difficult to simulate using pairwise additive forces. In this paper we use a semiempirical model of the internal structure of atoms in order to simulate simultaneously electronic and nuclear dynamics of fluids. The proposed excitonic phase of mercury is critically examined with these models.
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Hall, R.W., Wolynes, P.G. G. N. Lewis' atom and quantum Monte Carlo studies of liquids. J Stat Phys 43, 935–948 (1986). https://doi.org/10.1007/BF02628321
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DOI: https://doi.org/10.1007/BF02628321