Comparison between integral equation method and molecular dynamics simulation for three-body forces: Application to supercritical argon

Jean-Marc Bomont, Jean-Louis Bretonnet, Martin Anton van der Hoef

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    Abstract

    The prediction of the structural and thermodynamic properties of supercritical argon has been carried out by two independent routes: semianalytical calculations and numerical simulations. The first one is based on the hybridized mean spherical approximation (HMSA) conjugated with an effective pair potential that incorporates multipole dispersion interactions. The second one uses a very recent numerical simulation technique, inspired by the Car–Parrinello method [van der Hoef et al., J. Chem. Phys. 111, 1520 (1999)], which contains an effective quantum-mechanical representation of the underlying electronic structure. The latter approach allows us to treat the contribution of the three-body effects as well, and to validate the use of an effective pair potential for them in the framework of the self-consistent integral equation method. For all the supercritical argon states studied, the results obtained with the semianalytical approach are in good agreement with the predictions of the numerical simulation. Here it is shown that HMSA remains competitive with molecular dynamics simulation when the triple-dipole and the dipole–dipole–quadrupole three-body terms are taken into account
    Original languageUndefined
    Pages (from-to)5674-5681
    JournalJournal of chemical physics
    Volume114
    Issue number13
    DOIs
    Publication statusPublished - 2001

    Keywords

    • METIS-250069
    • IR-69445

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