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I was just wondering what value the Boltzmann constant $k_B$ takes when we are using Hartree atomic units (i.e $\hbar=e=a_0=m_e=1$) where the unit of energy is 1 hartree. Should we we convert $1.38 \times 10^{-23} \rm\: J\:K^{-1}$ to hartree/K if all our other units are expressed in atomic units?

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Should we we convert $1.38 \times 10^{-23} \rm\: J\:K^{-1}$ to Hartree/K if all our other units are expressed in atomic units?

In short, yes. The numerical value then becomes $k_B = 3.167 \times 10^{-6}\: E_\mathrm{H} / \rm K$. This gives the direct route to calculate products of the form $k_BT$ (with $T$ in kelvin) in hartrees, which then give direct values of energy in atomic units.

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  • $\begingroup$ Great, thanks a lot! $\endgroup$ Commented May 12, 2021 at 14:19

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