Questions tagged [zero-point-energy]

Questions about zero point energy.

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9 votes
1 answer

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 ...
Hexagon Reversal's user avatar
7 votes
5 answers

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 ...
Hitanshu Sachania's user avatar
17 votes
2 answers

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 ...
Hitanshu Sachania's user avatar
9 votes
1 answer

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 ...
ericwalk's user avatar
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