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scope

Mission

Strongly correlated materials hold out a promise of serving as the foundation of revolutionary technologies ranging from energy transmission systems to superior thermoelectric devices. But understanding the properties and functionalities of these materials is difficult as standard analytical tools are not well suited to their study. What is needed is a tool by which a user can rapidly and easily characterize strongly correlated materials and so reveal their underlying behavior. The primary goal of this center is to produce such a tool in the form of a suite of software termed Comsuite.

comscope scope illustration

This tool will allow users to characterize materials using dynamic mean field theory (DMFT) with first principles input which has already been proven as a technique to describe material properties in strongly correlated systems. But its significant learning curve has limited its use to a select few. Comsuite will eliminate this barrier allowing scientists working on strongly correlated systems to theoretically characterize these systems and permit strongly correlated material design to flourish.  Our aim is to produce a tool that is simple enough in concept that a non-expert user will be able to employ it.

As part of the development of Comsuite, we are testing the predictions of our codes against experimental measurements carried out on strongly correlated systems both at the National Synchrotron Light Source II as well as in the laboratories of the team members in the Condensed Matter and Materials Science Division at BNL and the Chemistry Department at Rutgers University. In addition, we are tailoring our software to the rapid developments taking place in high performance computation. We are working to have our codes run on current petascale machines as well as their future exascale replacements.

While the development of Comsuite is our primary goal, we also pursue research projects aimed at advancing the state of the art in DMFT. These include both a material design project to find better thermoelectrics and using DMFT to enable multiscale modeling.

Vision

We view Comsuite as offering a paradigm shift in the science of strongly correlated materials. We envision our codes as becoming a standard tool through which one can design strongly correlated materials with useful functionalities, very much like density functional theory is being used extremely successfully to predict properties of weakly correlated materials.

In the longer term, we aim to create a permanent home at Brookhaven National Laboratory (BNL) for the software tools that Comscope scientists are currently developing. At BNL Comsuite will be housed, maintained, and supported. Furthermore, we envision it becoming a standard tool for scientists visiting the BNL National Synchrotron Light Source II (NSLS-II). In our conception, visiting scientists will not only obtain data from the NSLS-II’s beamlines, but complementary theoretical analysis provided by our suite of codes.