Last modified
September 19, 2002

  Seminar Abstract
Center for Data Intensive Computing



Electronic Structure Theory of Spin-Polarized Systems

I will first review recent technical developments that have made the ab initio quantum-mechanical modeling method available to spin-polarized systems. The computational scheme includes spin density-functional theory, an extension of GW method to spin-polarized systems, and RPA dielectric function under non-local potential. This approach has been applied to several systems. I will describe our results for metal-insulator transition in hydrogen solids, STM spectroscopy of Ni dimer formation, a prototype transition metal oxide (NiO), and point defects in III-V semiconductor nitrides.


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