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A methodology to sample the isothermal-isobaric ensemble using Langevindynamics is proposed, which combines novel features of geometric integratorsfor the equations of motion. By employing the Trotter expansion, themethodology generates a robust, symmetric and accurate numerical algorithm. Inorder to show that the proposed method correctly samples the phase-space,simulations in the isotropic NPT ensemble were carried out for two analyticalexamples. Also this method permits to study a solid-solid phase transition, byconducting a fully flexible-cell molecular dynamics simulation. Additionally,we present an efficient method to determine the Gibbs free energy in a wideinterval of pressure along an isothermal path, which allows us to determine thetransition pressure in a driven by pressure solid-solid phase transition. Ourcalculations show that the methodology is highly suitable for the study ofphase diagram of crystalline solids.

Stochastic sampling of the isothermal-isobaric ensemble: phase diagram of crystalline solids from molecular dynamics simulation