The Dalton quantum chemistry program system
Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, confi ...
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability an…
Keeping Track of Samples in Multidisciplinary Fieldwork
We here present methods, tools and results for efficiently collecting metadata and tracking samples collected in the field. The samples and metadata were collected during scientific cruises conducted by amongst others marine biologists, oceanographers, geochemists and marine geologists in the Nansen Legacy project. It is here reported on the successful development and implementation of a system for labeling, tracking and openly publishing metadata from the cruises. The results and tools have been made openly available, as they are suitable for a range of situations, from the individual scientist working in the field to large research missions.