HARES: an efficient method for first-principles electronic structure calculations of complex systems

We discuss our new implementation of the Real-space Electronic Structure me thod for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improve d version which Eye call HARES (for High-performance-Fortran Adaptive grid Real-space Electronic Structure) aims at making the method widely applicabl e and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of a HARES calculation is analyzed and compare d to that of plane-wave based methods. The new developments that lead to en hanced performance, and their parallel implementation, are presented in det ail. We illustrate the application of HARES to the study of elemental cryst alline solids, molecules and complex crystalline materials, such as blue br onze and zeolites. (C) 2001 Elsevier Science B.V. All rights reserved.