Questions tagged [zero-point-energy]
Questions about zero point energy.
4
questions
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Zero point correction and free energy calculation with imaginary modes?
I am a beginner in DFT. Recently I have been working on calculating the energy (with zero point correction), and may be free energy in the future, for a structure in both stable and unstable ...
7
votes
5
answers
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Quantum harmonic oscillator, zero-point energy, and the quantum number n
The energy of a quantum harmonic oscillator is given as,
\begin{equation}
E_{qho} = \left(n + \frac{1}{2}\right)\hbar\omega,\;\;\;\;\;\; n = 0,1,2,3,... \tag{1}
\end{equation}
I understand the ...
- 5,125
17
votes
2
answers
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On the nature of zero-point energy (ZPE)
The harmonic approximation gives a non-zero kinetic energy at 0 K for which Heisenberg's uncertainty principle is used as an explanation. A particle at 0 K couldn't be stationary because that would ...
- 5,125
9
votes
1
answer
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VASP output energy
Which VASP output energy, after sigma -> 0 or before, do you use when combining with zero point energy and vibrational entropy obtained via vtst tools? (Vtst tools provide the vibrational frequencies ...
- 269