Ab-Initio Electronic Structure Methods

The main goal of MaX is to allow the pre-exascale and exascale computers expected in Europe in the 2020s to meet the demands of a large and growing base of researchers committed to materials discovery and design. This goal will be achieved through:

• an innovative software development model, based on the concept of separation of concerns, that will enable...

Materials are crucial for scientific and technological advances, industrial competitiveness and for tackling key societal challenges - from energy and environment to health care, information and communications, manufacturing, safety and transportation. The current accuracy and predictive power of materials' simulations allows a paradigm shift for computational design and...

Essentially every new commercial product, be they smart phones, solar cells, batteries, transport technology, artificial hips, etc., depends on improved or even novel materials. Computational materials science is increasingly influential as a method to identify such critical materials for both R&D. Enormous amounts of data, precious but heterogeneous and difficult to...