Journal of Chemical Physics, Vol.114, No.20, 8769-8774, 2001
Fluctuations and thermodynamics properties of the constant shear strain ensemble
We develop the statistical mechanics of a pair of new ensembles called the constant shear strain ensembles that include the uniform dilation ensemble used frequently in computer simulations. We present a direct calculation of fluctuation formulas for the elastic constants, the specific heat, and the thermal expansion tensor in these new ensembles.