Thermodynamic integration

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Thermodynamic integration is used to calculate the difference in the Helmholtz energy function between two states. The path must be continuous and reversible. One has a continuously variable energy function Uλ such that λ = 0, Uλ = U0 and λ = 1, Uλ = U

\Delta A = A - A_0 = \int_0^1 d\lambda \left\langle \frac{\partial U_\lambda}{\partial \lambda} \right\rangle_{\lambda}

where

\left.U_\lambda\right.=(1-\lambda)U_0 + \lambda U.

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[edit] References

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