Molecular-dynamics method for simulating heterogeneous condensed matter at constant pressure

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Abstract
The Parrinello-Rahman scheme for performing molecular-dynamics simulations at constant pressure and particle number has been modified to treat kinetic processes in heterogeneous states of condensed matter. With this method, rescaling of coordinates and velocities is only required for atoms near the periodic boundaries. Convergence of the internal to external pressure is very fast. A convenient formula is provided for determining the value of boundary mass, which in this method is independent of the size of the computational cell.