The Practical Calculation of Interionic Potentials

Most molecular simulations assume a potential model. In some cases, where one is interested only in qualitative behaviour, the details of the potential are not important provided the basic form is physically sensible. However, if one requires quantitative results, it is essential to obtain an accurate potential model. In the past, such models have been obtained by empirical fitting to suitable bulk crystal properties. Increasingly, they are now being calculated. This paper reviews the relative merits of these approaches and suggests criteria that any “good” potential should fulfill.