Within WP1 an accurate quantum mechanical description of the molecular system is provided that takes center stage in computational spectroscopy. Therefore quantum chemical methods are being developed, whose corresponding computer programs are “black-box” toolboxes for non-specialists. The first and foremost priority of WP1 is the development of efficient and accurate techniques for the simulation of advanced spectroscopies. Within the first year all deliverables and milestones have been achieved.
In WP2 novel methods for the description of molecular environments augmenting the theoretical methods outlined in WP1 are being developed and implemented. For that purpose, the molecular system is considered as a quantum mechanically embedded subsystem into an environment, which can, for example, be a solvent, surface or protein. This allows to save computational efforts by applying accurate QC methods developed in WP1 for the molecular probe and less accurate QC or MM ones for the environment. By using such multi-scale methods, we are able not only to describe the spectroscopic probe accurately but also to include environmental and dynamical effects. Within the first year all deliverables and milestones have been achieved and all projects are on track.
In WP3, the methods of WP1 and WP2 are directed towards reliable and efficient computational methodologies and protocols for modelling advanced spectroscopies. High-quality X-ray spectroscopies like Near-Edge X-ray Absorption Fine Structure (NEXAFS) and Auger spectroscopy for ground and excited electronic states, and non-linear X-ray spectroscopies are becoming increasingly popular. For their meaningful interpretation, accurate computational approaches are critically important. In WP3 all deliverables and milestones have been achieved within the first two years and all projects are on track.
Although the methods developed in WP1-WP3 are generally applicable in all fields of science and technology in which light interacts with molecules, it is the aim of WP4 to demonstrate their capabilities and new prospects by performing selected flagship applications. All applications chosen have significant impact in the corresponding experimental fields and industry. All projects in WP4 are still in an early stage, since the development of the methods required to perform the flagship applications need first to be completed. All deliverables are on track, and during the first two years no milestones were associated with WP4.
All teaching and learning activities have been performed as outlined in the description of the action. The corresponding deliverables have been submitted.
During the first two years of COSINE, we have focused on fostering collaborations and teaching our ESRs to successfully conduct their research projects. In the second half of COSINE, dissemination will become more and more important since important research results can be expected then, which should be communicated to a broader public. So far, all deliverables and milestones connected with WP6 have been reached and all remaining ones are on track.
UHEI is the coordinating node, and thus facilitates, coordinates and ensures the execution of the project in close and positive cooperation between the project partners to achieve the timely project goals, outputs, milestones and deliverables. The COSINE Administrator, Brigitte Schierloh, is responsible for a smooth coordination of the project in financial, administrative and technical terms. Furthermore, Mrs. Schierloh ensures the operation of the project and timely delivery of its results to be effective together with a fair decision procedure via a transparent management structure. The frequent communication among the beneficiaries is on a weekly basis including phone calls, e-mail communications and video conferences.
For the scientific advisory board, Prof. Christel Marian, University of Düsseldorf (Germany), Prof. Anna I. Krylov, University of Southern California (USA), and Prof. Antonio Rizzo, Consiglio Nazionale delle Ricerche (CNR Pisa, Italy), have been nominated and accepted to actively take part in COSINE. They serve as Thesis Advisory Committee members, and help making strategic decisions in the development of the individual ESRs.
To allow seamless communication, an email list for all fellows has been set up. The consortium set up a webinar which is held on a biweekly basis.
