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An \emph{ab initio} Langevin dynamics approach is developed based onstochastic density functional theory (sDFT) within a new \emph{embeddedsaturated } \emph{fragment }formalism, applicable to covalently bonded systems.The forces on the nuclei generated by sDFT contain a random component naturalto Langevin dynamics and its standard deviation is used to estimate thefriction term on each atom by satisfying the fluctuation\textendash dissipationrelation. The overall approach scales linearly with system size even if thedensity matrix is not local and is thus applicable to ordered as well asdisordered extended systems. We implement the approach for a series of siliconnanocrystals (NCs) of varying size with a diameter of up to $3$nm correspondingto $N_{e}=3000$ electrons and generate a set of configurations that aredistributed canonically at a fixed temperature, ranging from cryogenic to roomtemperature. We also analyze the structure properties of the NCs and discussthe reconstruction of the surface geometry.

Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory