Scientific Report from State-of-the-Art Workshop “Improving the accuracy of ab-initio predictions for materials” is available on our website

The workshop scientific report from the E-CAM State-of-the-Art Workshop Improving the accuracy of ab-initio predictions for materials, that took place on the 17-20 September 2018 at the CECAM-FR-MOSER Node (France), is now available for consultation and download on our website under this link.

Short Description:

The State-of-the-Art workshop in the E-CAM Electronic Structure Work-Package (WP2) gathered together 38 participants from the academic research world, shared in a rather equilibrated fashion among Density Functional Theory, Quantum Monte Carlo and Machine Learning communities, and one industrial researcher from Scienomics. Key topics to the development of the field of computational materials science from first principles were thoroughly discussed, from which the following outcomes have emerged:  (1) Importance of computational benchmarks to assess the accuracy of different methods and to feed the machine learning and neural network schemes with reliable data; (2) Need of a common database, and need to develop a common language across different codes and different computational approaches; (3) Interesting capabilities for neural network methods to develop new correlated wave functions; (4) Cross-fertilizing combination of computational schemes in a multi-scale environment; and (5) Recent progress in Quantum Monte Carlo to further improve the accuracy of the calculations by taking alternative routes. Limitations in the field and open questions were also debated, as described in the workshop scientific report.

Other scientific reports from State of the Art and Scoping workshops can be found at