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

Huilong Zhu, R. S. Averback

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish (US)
Pages (from-to)15559-15562
Number of pages4
JournalPhysical Review B
Volume51
Issue number21
DOIs
StatePublished - 1995

ASJC Scopus subject areas

  • Condensed Matter Physics

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