Pressure calculation in hybrid particle-field simulations

Giuseppe Milano, Toshihiro Kawakatsu

Research output: Contribution to journalArticlepeer-review

40 Citations (Scopus)


In the framework of a recently developed scheme for a hybrid particle-field simulation techniques where self-consistent field (SCF) theory and particle models (molecular dynamics) are combined J. Chem. Phys. 130, 214106 (2009), we developed a general formulation for the calculation of instantaneous pressure and stress tensor. The expressions have been derived from statistical mechanical definition of the pressure starting from the expression for the free energy functional in the SCF theory. An implementation of the derived formulation suitable for hybrid particle-field molecular dynamics-self-consistent field simulations is described. A series of test simulations on model systems are reported comparing the calculated pressure with those obtained from standard molecular dynamics simulations based on pair potentials.

Original languageEnglish
Article number214102
JournalJournal of Chemical Physics
Issue number21
Publication statusPublished - 2010 Dec 7


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