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I think you have the wrong idea when you ask how specific heat is "defined". In computational physics, the starting point is an experimental measurement that one could measure, or at least, a physical quantity that one might care about ... and then the question is, "how do I compute it?" The wrong approach is to have in mind a certain formula. You should ...


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Regardless of the system, Cv will be proportional to the variance of energy. If you have peaks at higher energies, that will increase its value. But at high enough energies the occupation of those states will be so low they won't significantly affect the variance. In this case the variance of the distribution isn't just the width² of one of the peaks, you ...



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