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Questions tagged [zero-point-energy]

Questions about zero point energy.

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2 votes
1 answer
89 views

Reproducing ZPE corrections to adsorption from literature

Background In this paper by Lee, et al., they are looking at different functionals and dispersion corrections and how they change the predicted value of CO$_2$ chemisorption on an amine-functionalized ...
Adsorptioneer's user avatar
5 votes
0 answers
57 views

How does dimer and monomer zero point energy affect dissociation energy?

This paper by Xinchuan Huang et al. gives a calculation for the dissociation energy of a water dimer. The electronic dissociation energy (what they call $D_e$) is around 21 kJ/mol, and this is ...
Alex I's user avatar
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9 votes
1 answer
295 views

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
3k views

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
18 votes
2 answers
756 views

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
225 views

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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