SNIC and NAISS allocations headed by Per Hyldgaard

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Gallery of SNIC-/NAISS-enabled PROGRESS

Allocation of SNIC and NAISS resources have been instrumental for progress in the research programs in the groups of the core participants, Profs. Elsebeth Schröder and Per Hyldgaard (PI) over the years. This was true already before the PI started his own group and got independent allocations.

For a quick overview of our progress we refer to our gallery of SNIC- and NAISS-enabled highlights.

NGGSC participation 2007-

SNIC (medium-size) allocation in 2007

SNIC and NAISS allocations 2008-

Master-student, graduate-student, and postdoc involvement 2007-

Other postdoc collaborations-

Local and European research collaborations 2007-

Transatlantic and Asian collaborations

The Rutgers-Chalmers van der Waals density functional (vdW-DF) method

With our long-term involvement in a Rutgers-Chalmers development work for a new van der Waals density functional method (vdW-DF) we are seeking to broaden the application of density functional theory (DFT) calculations to the class of sparse matter while also simultaneously retaining the accurate description of the (neighboring regions with) dense electron distribution. The work on vdW-DF development orginally proceeded in collaboration with the group Prof. David Langreth at Rutgers; since his passing we have worked with Prof- Bengt I.\ Lundqvist to continue the vdW-DF development based on many-body physics results and analysis. The testing and applications typical proceed in independent projects; we try to maintain an overview of vdW-DF works with a Chalmers address to simplify coordination.

Sparse matter respresents a much broader class of materials than do dense or hard materials, what used to be the confined arena of DFT application. The class of sparse matter challenges include descriptions of grain boundaries and materials defects, all of soft and supra-molecular matter, the interaction of organics and molecular systems, tribology, and most of the open structures used for hydrogen storage and possibly, for carbon sequestration. Accounts of sparse matter interactions also pays a pivotal role in the description of molecular recognition and life processes. With the development of the vdW-DF method we are hoping to not only complete the description in many materials problems but also extend the application of first principles DFT onto biology and life sciences.

Relation to Chalmers area of Advance - Materials

The PI and co-applicant Elsebeth Schröder participates in the Theory and Modeling profile of the Materials work. We have received funding to develop the vdW-DF calculations and the codes that permits a fast evaluation of vdW-DF binding energies. A partial aim - also overlaping with the aim of our involvement in the Chalmers eScience center activities (described below) is to enable a broader vdW-DF code distribution.

Relation to Chalmers area of Advance - Nano

We are also involved in the Chalmers area of advance - Nano. Like the materials activity, this area of advance is based on a successful Chalmers application to the 2009 government call for nano research. While we were not directly involved in the application, we find that our in-depth knowledge of DFT, of new (nonequilibrium) thermodynamical accounts of deposition and growth, and last but not least of sparse-matter interactions is an asset.

Recent vdW-DF developments and implementation/analysis/code enhancements

Publications enabled by our SNIC allocations

Revised October 14, 2018 by Per Hyldgaard