Wednesday, 31 May 2023
Modular structure to enhance efficiency and flexibility of simulation codes for materials science: the SIESTA case
A paper recently published in the Royal Society Open Science journal discusses the advantages of implementing a modular approach in electronic structure simulation software and demonstrates the increased efficiency of SIESTA, a lighthouse code of the MaX Centre of Excellence that in recent years has been redesigned according to this principle. Among the authors is Prof. Pablo Ordejón, ICN2 group leader and Director.