PURGATORIO - a new implementation of the INFERNO algorithm

An overview of PURGATORIO, a new implementation of the INFERNO [Liberman, Phys Rev B 1979;20:4981-9] equation of state model, is presented. The new algorithm emphasizes a novel subdivision scheme for automatically resolving the structure of the continuum density of states, circumventing limitations of the pseudo-R matrix algorithm previously utilized. (C) 2005 Elsevier Ltd. All rights reserved.