Capabilities include:
- First-principles simulations of electronic, magnetic, optical properties in complex metal oxides.
- Dynamical mean-field theory in combination with density functional theory in local density approximation for bulk d-electron and f-electron materials.
- First-principles quantum many-body simulations of quantum impurity embedded in metallic host.
- Construction of low-energy models based on the Wannier functions.
Contact: Jian-Xin Zhu
Research Highlight:
Site-selective electronic correlation in α-plutonium metal
Zhu, J-X; Albers, R. C.; Haule, K.; Kotliar, G.; Wills, J. M. Nature News 2013. doi.org/10.1038/ncomms3644
