We present virial coefficients of up to fourth order computed by Mayer-sampling Monte Carlo for three pair potentials of methanol: one parameterized to reproduce vapourliquid coexistence and two others parameterized to reproduce a quantum pair potential. We compare the resulting second and third virial coefficients to experimental values available in the literature. We further examine the viria...

We present two instantiations of generic Interactive State Machines (ISMs) with mobility features which are useful for modeling and verifying dynamically changing mobile systems. ISMs are automata with local state exchanging messages simultaneously on multiple buffered ports. A system of generic ISMs also deals with global state used e.g. to describe their communication topology. We introduce A...

A revised analysis of the effect of long-range nonspherical terms in the intermolecular potential on the second virial coefficient is presented with a preferred Hartree-Fock-Dispersion functional (HFD-C) spherical core treatment of the integrations for small intermolecular distances. A set of modified numerical tables for the accurate calculation of the nonspherical contribution to the sec...

Recently we have proposed the extended constrainedsearch sECSd theory in which arbitrary physical quantities can be chosen as basic variables in addition to the electron density.1,2 The validity of this theory has been confirmed by revisiting on the basis of it the spin-density functional theory sSDFTd, the current-density functional theory sCDFTd, the LDA+U method, and the Hartree–Fock–Kohn–Sh...

A correlation between maxima in virial coefficients (Bn), and “kissing” numbers for hard hyper-spheres up to dimension D = 5, indicates a virial equation and close-packing relationship. Known virial coefficients up to B7, both for hard parallel cubes and squares, indicate that the limiting differences Bn – B(n-1) behave similar to spheres and disks, in the respective expansions relative to maxi...