Calculation of thermodynamic properties of liquid alkali metals by the first-principle-pseudopotential and Weeks-Chandler-Andersen methods

Abstract

A study was conducted to demonstrate calculation of thermodynamic properties of liquid alkali metals by the first-principle-pseudo-potential and Weeks Chandler Andersen (WCA) methods. The pseudo-potential was used for calculating the thermodynamic properties of liquid alkali metals within the framework of the variational method. The use of the true wave functions of conduction electrons also enabled to take into account correctly the energy shifts for the core electrons caused by their interaction with the potential formed by the distribution of the conduction-electron charge. The results of calculations by the WCA method agreed well with the experimental data. This agreement for Li and Na was better than that in the case of using the variational method.