Workshops

Spectrum within Reduced Density Matrix Functional Theory: application to transition metal oxides

Abstract

Despite decades of intensive research on approximations to the exchange correlation functional in density functional theory (DFT) several ground state properties, most famously the insulating state of transition metal oxides (TMO), remain intractable problems. Furthermore, away from the ground-state TMOs show the rich physics of insulator-metal phase transitions and the physics of this phase transition is totally different for different methods; DFT based method, even with most sophisticated functionals, do not agree with many-body methods like dynamical mean field theory. In this regard, reduced density matrix functional theory (RDMFT) shows tremendous promise [1,2,3,4] in that (i) it is able to capture the correct insulating state of TMOs under ambient conditions and (ii) away from ambient pressure RDMFT correctly captures the physics of the insulator to metal phase transition. In my presentation I will talk about RDMFT in general and treatment of strong correlations and existing
problems with RDMFT in particular.

References

[1] S. Sharma, J. K. Dewhurst, S. Shallcross and E. K. U. Gross, Phys. Rev. Lett. 110 116403 (2013)
[2] E. N. Zarkadoula, S. Sharma, J. K. Dewhurst, E. K. U. Gross and N. N. Lathiotakis, Phys. Rev. A 85 032504 (2012).
[3] S. Sharma, J. K. Dewhurst, N. N. Lathiotakis and E. K. U. Gross, Phys. Rev. B 78 201103 Rapid Comm. (2008).
[4] N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. Eich, M. A. L. Marques and E. K. U. Gross, Phys. Rev. A 79 040501 Rapid Comm. (2009).

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