The upcoming webinar, titled SIESTA: A DFT Code for Large-Scale Computational Material Science in HPC Environments, will be featured in the Code of the Month series. This session will focus on SIESTA, a prominent computational code developed by the Center of Excellence MaX (Materials design at the eXascale). SIESTA is a high-performance program designed for efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. The webinar will take place on 11 December 2024, while SIESTA will be presented by Pablo Ordejón, the founder and developer of the code, who is also a Research Professor at the Institute of Materials Science of Barcelona (ICMAB-CSIC) and the Group Leader at the Catalan Institute of Nanoscience and Nanotechnology (ICN2).
SIESTA is a first-principles materials simulation program based on density-functional theory (DFT) that enables the treatment of large systems with first-principles electronic-structure methods. The possibility of treating large systems with some first-principles electronic-structure methods has opened up new opportunities in many disciplines. In recent years, researchers have increasingly used SIESTA in geosciences, biology, and engineering, apart from materials physics and chemistry. SIESTA is an open-source code. It is used by several thousand users all over the world, and the paper describing the method has received more than 11,000 citations so far. The latest release of SIESTA adds a number of new functionalities and sets a firm ground for future integrations that will extend the applicability and performance of the software.
