Electronic structure methods are mostly developed in self contained monolithic software distributions implementing a variety of features that have been developed over the last few decades. Currently most of these large codes contain routines with overlapping functionality and make use…
Second edition of the MARVEL/Psi-k/MaX “Tutorial on high-throughput computations: general methods and applications using AiiDA” @ EPFL (Lausanne, Switzerland) for students, postdocs and researchers interested in applying high-throughput computations in their research and interested in learning how to use the AiiDA…
A two-week Workshop in advanced techniques for large-scale materials science computer simulations is being organized by MaX and many main players in the field (ICTP, Quantum ESPRESSO Foundation, CECAM, MARVEL, National Centre of Competence in Research, CECAM, eCAM, and Psi-k electronic-structure network). The…
Density-functional theory (DFT) provides the most efficient and practical framework to compute atomistic properties of solids, liquids, clusters and molecules from the basic laws of quantum mechanics and has spread to various applications in physics, chemistry, materials science, biology, mineralogy,…
A H2020-INFRAEDI-2018-1 funded project
Grant Agreement n. 824143
