A NEW SIMPLE PSEUDOPOTENTIAL WITH APPLICATIONS TO LIQUID-METAL STRUCTURE FACTOR CALCULATIONS

The self-consistent fields for 24 simple metal atoms have been calculated and unscreened so as to obtain the electron-ion potentials. The results, to good accuracy, take the form - (z/r) [1 + a exp(- br)] from well below the Ashcroft radius rc to well above it, and the parameters a,b show systematic, physically interpretable trends. It will sometimes be profitable to generalise the Ashcroft pseudopotential so as to incorporate explicitly the above ionic tail. Thus, a simple local form can be retained with a wider range of applicability. Concentration fluctuations in liquid NaCs are used to illustrate the point. © 1990.