Thermodynamic integration: Difference between revisions
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:<math>\Delta A = A - A_0 = \int_0^1 d\lambda \langle\frac{\partial U_\lambda}{\partial \lambda}\rangle_{\lambda}</math> | :<math>\Delta A = A - A_0 = \int_0^1 d\lambda \langle\frac{\partial U_\lambda}{\partial \lambda}\rangle_{\lambda}</math> | ||
:<math>\left.U_\lambda\right.=(1-\lambda)U_0 + \lambda U</math> | where | ||
:<math>\left.U_\lambda\right.=(1-\lambda)U_0 + \lambda U</math>. |
Revision as of 18:20, 26 February 2007
Used to calculate the free energy difference between two states. The path must be continuous and reversible. One has a continuously variable energy function such that , and ,
where
- .