title: Properties of hot liquid cerium by LDA + U molecular dynamics.
abstract: We present ab initio simulations of liquid cerium in the framework of the LDA + U formulation. The liquid density has been determined self-consistently by searching for the zero pressure equilibrium state at 1320 K with the same set of parameters (U and J) and occupation matrices as those optimized for the γ phase. We have computed static and transport properties. The liquid produced by the simulations appears more structured than the available measurements. This raises questions regarding the ability of the theory to describe such a complex liquid. Conductivity calculations and temperature dependences are nevertheless in reasonable agreement with data.
authors.affiliation: CEA, DAM, DIF 91297 Arpajon Cedex, France. bruno.siberchicot@cea.fr
authors.forename: Bruno
authors.initials: B
authors.lastname: Siberchicot
authors.forename: Jean
authors.initials: J
authors.lastname: Clérouin