SNIC allocations headed by Per Hyldgaard

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Gallery of SNIC-enabled PROGRESS

Allocation of SNIC resources have been instrumental for progress in the research programs in the groups of the core participants, Profs. Elsebeth Schröder, Bengt. I. Lundqvist, 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-enabled highlights.

NGGSC participation 2007-

SNIC (medium-size) allocation in 2007

SNIC allocations 2008-

Master student, graduate student, and postdoc involvement 2007-

Postdoc collaborations 2007-

Local and National research collaborations 2007-

International 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 proceeds in collaboration with the group Prof. David Langreth at Rutgers. 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

We are very strongly involved in the Chalmers area of advance - Materials, where DFT with thermodynamics accounts as well as our vdW-DF development, vdW-DF testing, and vdW-DF applications play an essential role in a program defined with a pronounced soft-matter (and hence sparse-matter) focus.

The PI of these SNIC allocations was directly involved in spring-2009 work leading to the successful application Chalmers Materials Initiative, an application to the government proposition call for materials-research area. The PI served in the steering group, is named as a key person in the application, and contributed significantly in the work to define theory and modeling activities for materials.

The application overall received extremely positive evaluations with the theory and modeling component being highlighted as world class. The application was one of two to receive significant and long-term government funding. This funding along with 50 percent Chalmers co-funding is now being used in the interdisciplinary work in the newly created 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 strongly 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 and will be a highly valuable asset for accelerating progress in the Chalmers area of advance - Nano.

The Nano application and the nano area of advance builds on two primary components, hard nano and soft nano. The first objective involve explicit designs of functionals devices where progress is critically dependent on the nature and quality of growth, materials depositions, and interfaces. The second objective involves using Nature's toolset - molecular recognition - for better control of molecular-assembly mechanism and a cheaper fabrication of future nano devices.

Our experience in DFT, our development for thermodynamics modeling of surfaces and growth of functional oxides and systems, our program with vdW-DF development and applications, and our broad set of computational studies enabled by SNIC allocations already play a central role in the overall nano activity at Chalmers - and the relevance and impact is rapidly increasing. With a new level of accuracy and a predictive theory we can both develop insight and guide an accelerated innovation, for example, in the Chalmers area-advance - Nano program. We stress that there is a very strong overlap of the program in the Chalmers area-advance - Nano and of existing funding obtained (from other sources) by the seniors of the SNIC allocations and that the synenergy and potential for further collaboration is becoming very clear.

Relation to eScience and to work in the Chalmers eScience Center

On a broader note, we foresee that the advanced computing component of the eScience revolution (described below) will bring an important strengthening to the Chalmers area of advance - Materials, to Chalmers area of advance - Nano, as well as to a broad range of related local and international programs. The field of advanced computation has exciting possibility for predictive theory. Both are maturing to an unprecedented level at the same time that the most detailed experimental investigations are becoming extremely expensive. As it has already happened in high-energy physics research and will happen in fusion research, it is possible that a thorough parameter-free and predictive theoretical description will be a prerequisite for access to some future experimental techniques.

We are therefore also directly and very strongly involved in the eScience/eResearch development - or scientific renaissance as the European Commission states it - where computation and data exploration in concert with development in algorithm and computational methods are driving a rapid acceleration of both scientific and general research. For our case the eScience work involves advanced computation and scientific progress mostly in DFT and in DFT-based modeling.

The PI of these SNIC allocations took a leading and very active role in the application, Chalmers eScience Initiative, our Chalmers response to the government proposition call for eScience. Our eScience application was positively evaluated and received the same grade as the two eScience applications (ESSENCE and SERC) which received government funding.

Chalmers leadership, appreciating the positive and stimulating interactions which grew out of the application work, then asked the PI to serve as responsible evaluator for the interest and need of Chalmers researchers for creation of a Chalmers eScience Center. The interest is extremely positive and the evaluation report by the PI suggested the 2010 creation of a Chalmers center, possibly to be followed by a Gothenburg eResearch Center (as a joint Chalmers/University-of-Gothenburg center).

In June 2010, the Chalmers eScience center was subsequently created and the PI will serve as the coordinator for advanced computation activities in the Chalmers center.

With the 2010 creation of a Chalmers eScience center, we have emphasized the importance of eResearch leverage and catalytic eResearch. The first implies using the best possible tool and optimization. The later implies a strong emphasis on formulating scientific problems and solution strategies such that it is optimal for robust and efficient computation. Often a key theoretical step is required and can bring a dramatic acceleration. The eScience and eResearch development has been compared to a revolution and it is about bringing vast and exponentially growing computational resources to bear on the problems. At Chalmers we see eResearch leverage and catalytic eResearch are essential components in this strategy.

Catalytic eScience and Density Functional Theory

When American colleagues coined the term, the Swedish electron gas, in the seventies it was an appreciation of seminal DFT contributions originating at Chalmers and a recognition of immense potential. They were seeing the value in a key enabling step for DFT, the approximation for the density functionals. In essence, they were seeing catalytic eScience even if the word eScience had, of course, yet to be discovered. The work on conserving approximations for density functionals has already helped propel DFT to become an immense success by accelerating research and development in in physics, chemistry, materials, nano and energy science, innovation and broader engineering. This is true even if, until recently the set of conserving (physics-based and hence fully transferable) density functional approximations was restricted to hard matter, (having a dense distribution of electrons) and did not allow a meaningful account of the even broader class of sparse matter.

In terms of high catalytic eScience value, DFT and density functional development is an extreme example. It is worth mentioning that already in 2005 DFT papers held the potion as the three most cited physics papers and as 4 out of five most cited chemistry papers. With the continued exponential growth in computational power there is no signs of this development slowing down. Rather this development inspires us to try to continue the work and to seek generalizations and further improvements in accuracy in the description.

Recent potentially catalytic eScience works at Chalmers and from the vdW-DF development

Preprints on work enabled by our SNIC allocations.

Publications enabled by our SNIC allocations

Revised October 5, 2012 by Per Hyldgaard