Atom-centered functions in the optimized Thomas-Fermi theory (Q1346515)

In the application of the optimized Thomas-Fermi theory to condensed phase systems, it has proved convenient to introduce a sum of atom- centred functions to represent the most rapidly varying part of the electron density near the nuclei. By extraction of this portion of the density, attention can be focussed on the more slowly varying portion, allowing numerical techniques to be employed without being hindered by a prohibitively high density of grid points. The objective of this work is to derive an efficient means of computing some atom-centred integrals arising in such situations. Specific methods of computation are presented for the case of exponential functions.