Equation of state, elastic constants, and melting curve of solid neon using an effective two-body potential including quantum corrections

Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on

“…Comparison of the melting lines obtained using different experimental procedures coupled with those obtained from theory helps to more accurately determine the boundary between the solid and liquid phases as a function of pressure. A few computational studies calculating the melting temperature either via first-principles directly or by using interatomic potentials that have been fitted to first-principles results include iron, 148 carbon 149 and CO 2 150 (relevant for our understanding of the conditions at the interior of the Earth and other planets), hydrogen 151 and sodium 152 (whose melting temperatures decrease above a threshold pressure), and the noble gases neon, 153 argon 154 and xenon. 155 QM calculations are in general exceedingly valuable for calculating the equation-of-state (EoS), which provides the relationship between the pressure, volume, and temperature of a given material.…”

Examination of the Feynman–Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures

“…These potentials are given as a temperature-and mass-dependent expansion of the intermolecular potentials in powers of h. In this way, the approach provides an easy and appealing means to include quantum corrections in a purely classical simulation. This formulation has been applied to the study of both homogeneous [14][15][16][17] and heterogeneous systems as, for instance, the sieving of H 2 and D 2 in microporous materials [5,[18][19][20][21][22]. In the case of homogeneous media, the validity of this method has been investigated in detail by Sesé [23,24] from comparisons with "exact" PIMC calculations of Lennard-Jones systems (He, Ne, Ar, D 2 , CH 4 ).…”

“…In this way, the approach provides an easy and appealing means to include quantum corrections in a purely classical simulation. This formulation has been applied to the study of both homogeneous − and heterogeneous systems as, for instance, the sieving of H 2 and D 2 in microporous materials. ,− In the case of homogeneous media, the validity of this method has been investigated in detail by Sesé , from comparisons with “exact” PIMC calculations of Lennard-Jones systems (He, Ne, Ar, D 2 , CH 4 ). Similarly, Calvo et al found that the quadratic FH effective potential reproduces quite well the thermodynamic properties (melting temperatures, heat capacities, caloric curves, etc.)…”