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We present a direct calculation of fluctuation formulae that relate strain and kinetic energy fluctuations to the adiabatic compliance tensor, the constant stress specific heat, and the constant stress thermal expansion tensor. These fluctuation formulae can be used to determine these quantities in molecular dynamic computer simulations of solids. Also we present a fluctuation formula containing third-order elastic compliances. This higher order fluctuation formula also contains the other elastic properties previously mentioned. The extension to fluctuation formulae containing nth-order elastic properties is straightforward.
John R. Ray (Wed,) studied this question.
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