Density functional theory and theoretical magnetism: 40 years of failures and successes

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Date/Time:Monday, 04 Nov 2019 from 4:10 pm to 5:00 pm
Location:Phys 0005
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Dr. Vladimir Antropov, Iowa State University

Abstract: I will review a long-standing relationship between theoretical magnetism and the density functional (DF) approach. This is one of the most successful interaction between initially well separated sciences. An implementation of theoretical models in so called first principle computational DF methods allowed to study real systems, but simultaneously provided a harsh test of the basic assumptions behind those models. As a result, many refined or even new theoretical models in magnetism have been created. Simultaneously numerous failures of the DF method and still unresolved problem with any significant improvement of the local approximation pushed many groups to develop a 'second principle' approach - a combination of DF and traditional many body methods. While successful this approach lost a main flavor of "ab-initio world" - be predictive. I will show our results in these areas and discuss some key current problems and perspectives.

Bio: Dr. Antropov received PhD in 1987, Institute of Metals of Physics, Soviet Union. Received USSR All -Union award in physics in 1989. In 1991-1993 was working as a visiting scientist in Max-Planck Institute, Stuttgart (Germany). Joined Ames Laboratory as a visiting scientist in 1993. A staff scientist since 1995 after receiving Multi-Laboratory DOE award for his works in spin dynamics. He is specialized in the area of development of new methods of electronic structure studies, calculations of parameters magnetic interactions and quantum adiabatic and non adiabatic spin dynamics. Recently he has been working also on predicting of new magnetic materials.