I've been doing some NVT molecular dynamics calculations at a variety of temperatures. With enough runs at increasing temperature, shouldn't I be able to compute the heat capacity? Basically with dE/dT? When I try this, and convert to the appropriate units, I basically get a constant value for Cv that is approximately the high temperature classical limit. Can anyone explain why this should be the case, or what I've missed?
Cheers,
Ryan
constant volume heat capacity
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rwixom
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constant volume heat capacity
Last edited by rwixom on Fri Nov 16, 2012 5:55 am, edited 1 time in total.
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support_vasp
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Re: constant volume heat capacity
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