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We discuss the development and implementation of a constant temperature (NVT)molecular dynamics scheme that combines the Nos\'e-Hoover chain thermostat withthe extended Lagrangian Born-Oppenheimer molecular dynamics (BOMD) scheme,using a linear scaling density functional theory (DFT) approach. An integrationscheme for this canonical-ensemble extended Lagrangian BOMD is developed anddiscussed in the context of the Liouville operator formulation. Linear scalingDFT canonical-ensemble extended Lagrangian BOMD simulations are tested on bulksilicon and silicon carbide systems to evaluate our integration scheme. Theresults show that the conserved quantity remains stable with no systematicdrift even in the presence of the thermostat.

Canonical-ensemble extended Lagrangian Born-Oppenheimer molecular dynamics for the linear scaling density functional theory