Stress fluctuations and adiabatic speed of sound in liquids: a simple way to estimate it from ab initio simulations.

One of the fundamental quantities in dynamics of the liquid state, the adiabatic speed of sound c s , is extremely difficult to predict from computer simulations, especially in ab initio simulations. Here we derive an expression for the instantaneous correlator of fluctuations of longitudinal component of stress tensor, which contains c s along with others quantities easy accessible via classical and ab initio computer simulations. We show that the proposed methodology works well in the case of Lennard-Jones and soft-sphere simple fluids, Kr–Ar liquid mixture in connection with simulations with effective pair interactions as well as for liquid Sb, fluid Hg and molten NaCl from ab initio simulations. [ABSTRACT FROM AUTHOR]