The MSCA fellow acquired new expertise in the wide family of the Coupled Cluster (CC) correlated methods. He took the advanced courses at Aarhus University. He got knowledge in cutting edge theoretical chemistry developments. For example Lagrangian-based triples perturbative corrections, general time dependent response functions theory. Thus, new competences in the mathematical formulation of new quantum chemical methods helped quickly understand the details of the DEC method and reach the scientific objective of the MSCA “DECOS” action. During the “DECOS” project the fellow was able to publish 6 scientific papers, 3 scientific talks were delivered. The LSDalton program was extended in the functionality with newly developed methods.
Additionally, through unique collaboration with Oak Ridge National Laboratory in Tennessee, US, the new methods were implemented in the massively parallel manner. The fellow acquired new technical knowledge in parallel implementations (through research visits to Oak Ridge National Laboratory in USA) and graphical processing units (GPU) programming (at the summer school in Switzerland). Eventually, the program was tested and run on “TITAN” – one of the largest super computers in the world. As a result the largest correlational calculation to that date was performed using DEC methodology. The fellow within the team from Aarhus University took part in the Gordon-Bell supercomputer competition.
Besides scientific component, the project also became crucial step towards reaching professional maturity and independence in the fellow’s career. During the project new long-term collaborations were established with USA (Oak Ridge National Laboratory) and Germany (University of Duisburg-Essen, Max Planck Institute for Coal Research). The developments in the “DECOS” project will be used and maintained for many years beyond the lifetime of this grant as LSDalton program getting more popularity and becoming open-source.
