Electronic Structure Modules
ELSI – ELectronic Structure Infrastructure provides and enhances scalable, open-source software library solutions for electronic structure calculations in materials science, condensed matter physics, chemistry, molecular biochemistry, and many other fields. ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory. The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
ELSI deals with the Kohn–Sham eigenvalue problem, which is central to Kohn–Sham density-functional theory, one of the most widely used methods in electronic structure. This problem is often the bottleneck in large scale calculations by high-performance computation and many different algorithms and strategies exist to tackle it. ELSI acts as a unified software interface to access different algorithms and their corresponding implementations. This greatly simplifies the implementation and optimal use of the different strategies.
Grand Canonical Adaptive Resolution Scheme (GC-AdResS) is getting more recognition throughout the scientific community. The main aspect is to couple two simulation boxes together and combine the advantages of classical atomistic simulations with those from coarse gained simulations. The goal of the pilot project is to develop a library or recipe with which GC-AdResS can be implemented in any MD Code. Our current focus is adjusting the implemented Version of GC-AdResS in GROMACS. The long-term goal of this project is to promote and stimulate the community to use it as a tool for multiscale simulations and Analysis.