Static and dynamic properties of liquid Zn, Cd and Hg divalent metals: An orbital free ab initio molecular dynamics study

• We have constructed local pseudopotentials for liquid Zn, Cd and Hg.
• They have been used within orbital free ab initio molecular dynamics.
• The experimental static structure and some transport properties are reproduced.
• Discrepancies with more accurate simulations are found in the dynamic structure.
• Possible improvements in pseudopotential construction are suggested.

We report a study on several static and dynamic properties of liquid Zn, Cd, and Hg divalent metals at thermodynamic conditions near their respective triple points. The calculations have been carried out by using the orbital free ab initio molecular dynamics (OF-AIMD) simulation technique which is based on the density functional theory. Results are reported for a range of static structural magnitudes, such as static structure factors, pair distribution functions and coordination numbers. A comparison with the available X-ray diffraction data shows that the OF-AIMD method can provide a reasonable description of the static structure. As for the dynamic properties, results are reported for both single and collective dynamics. The calculated dynamic structure factors show side peaks which point to the existence of collective density excitations. Finally, we report the calculation of some transport coefficients which are compared with the corresponding experimental data. Comparison with other AIMD methods show some discrepancies in dynamic properties, and possible modifications of the approach used in this study are suggested accordingly.