Pressure calculation in hybrid particle-field simulations

Giuseppe Milano, Toshihiro Kawakatsu

Research output: Contribution to journalArticlepeer-review

31 Citations (Scopus)

Abstract

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
Volume133
Issue number21
DOIs
Publication statusPublished - 2010 Dec 7

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Pressure calculation in hybrid particle-field simulations'. Together they form a unique fingerprint.

Cite this