Abstract
With the use of attached parallel processors as described by Clementi in this conference, we have carried out a program where starting from the Schrödinger equation, we can obtain useful information for quite complicated real macroscopic systems. As an example, we have employed configuration interaction method to calculate the potential function for the water-water interaction, which was then used in Monte Carlo and molecular dynamics simulations to study static and dynamic properties of liquid water. Various hydrodynamic constants, such as viscosity, thermal conductivity, and sound speed were obtained from Green-Kubo relations and the density and current correlations of the simulated water. Effects due to many-body interactions and intramolecular vibrations are reported. Correlation functions resulting from solving the fluctuating hydrodynamic equations for a dilute gas subjected to a temperature gradient are also presented.
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Wojcik, M., Corongiu, G., Detrich, J., Mansour, M.M., Clementi, E., Lie, G.C. (1986). Parallel Computing from Fermion Systems to Hydrodynamics: Water as an Example. In: Dupuis, M. (eds) Supercomputer Simulations in Chemistry. Lecture Notes in Chemistry, vol 44. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-51060-1_10
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DOI: https://doi.org/10.1007/978-3-642-51060-1_10
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