Large-scale Grid-enabled Gaussian Orbital Implementation of Current and Spin
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Large-scale Grid-enabled Gaussian Orbital Implementation of Current and Spin D ensity F unctional T heory Samuel B. Trickey, Univ. of Florida , DMR-0218957 (ITR).

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Education

Large-scale Grid-enabled Gaussian Orbital Implementation of Current and Spin Density Functional TheorySamuel B. Trickey, Univ. of Florida, DMR-0218957 (ITR)

High magnetic fields are important tools in materials research (e.g. National High Magnetic Field Laboratory). Huge fields exist near stars. Today’s best detailed theory of materials, “DFT”, doesn’t include those fields. “Current DFT” does. But we find that the only available computable approximation to CDFT (called “VRG”) is poor. For an exactly solvable model atom (Hooke’s atom), here is our exact CDFT vector potential |Axc| vs. VRG |Axc|. All you need to know is that the scales are the same: VRG clearly doesn’t come close. Better approximations are needed to treat real materials.


Education

Large-scale Grid-enabled Gaussian Orbital Implementation of Current and Spin Density Functional TheorySamuel B. Trickey, Univ. of Florida, DMR-0218957 (ITR)

Outreach:

At the 2005 Sanibel Symposium we organized a plenary session on CDFT and began planning for an inter-national CDFT workshop. The goal is to drive development of predictive, materials-specific calculations in high magnetic fields.

Education:

Little Ph.D. education has been done on predictive computation of materials-specific behavior in high magnetic fields. Many of the 1000s of papers on Density Functional Theory are based on Ph.D. research, yet there are less than a 100 papers total on Current Density Functional Theory. This ITR Small now has produced one Ph.D. (Wuming Zhu) and one postdoc (J. Ashley Alford, II). Zhu’s graduation picture (August 2005) is at right. He is currently interviewing for postdoc slots. Alford is about to begin at Oak Ridge National Laboratory.


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