The recent development and applications of DFT + Gutzwiller-Rotationally Invariant Slave-Boson metho


Location:Room 616,Physics Building


The first-principles simulation of correlated electron systems is a major challenge for the purpose of material discovery and design involving transition metal, lanthanide and actinide elements.  In this talk, I will discuss the recent development of the Gutzwiller-Rotationally Invariant Slave-Boson method, including its merger with density functional theory. Ways for further systematically improving the accuracy will be illustrated in 1-band models. The applications of the method for real materials will be demonstrated in the examples of phase diagram and electronic structure of the exotic element Pu, and the orbital selectivity and covalent bonding in the nuclear fuel UO2.


 Dr. Yongxin Yao, associate scientist at US DOE's Ames Laboratory and Iowa State University, is a leading expert in the development of Gutzwiller-Rotationally Invariant Slave-Boson method and computational packages, including the first-principles LDA+Gutzwiller approach and correlation matrix renormalization method. He obtained his bachelor's degree in the Department of Intensive Instruction at Nanjing University and his Ph.D degree at Iowa State University, USA. After graduation, he continued his research at US DOE's Ames Laboratory. He is a principle investigator in the Dynamical Mean Field Theory-Material Design Lab hosted at Brookhaven National Laboratory led by Prof. Gabriel Kotliar. 

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