15
votes
On the nature of zero-point energy (ZPE)
In the Born-Oppenheimer approximation nuclei are assumed to behave as classical point-like particles. However, in reality the wave-particle duality also applies to them, and so the Schrödinger ...
- 14.2k
10
votes
Quantum harmonic oscillator, zero-point energy, and the quantum number n
The zero-point energy is of no importance here, since you can always choose your reference energy freely you can energy-shift your hamiltonian by $\frac{1}{2}\hbar\omega$
$$
H = \frac{p^2}{2m}+\frac{1}...
- 101
7
votes
VASP output energy
Always use the energy after extrapolation back to 0 K. The energy before the extrapolation is just from your smearing method and is a fictitious value.
- 6,852
6
votes
Quantum harmonic oscillator, zero-point energy, and the quantum number n
The quantum number n simply represents the different energy levels given by the harmonic oscillator.
$\mathbf{n=0}$ does not correspond to a given temperature, but its relative occupation to other ...
- 9,801
5
votes
Quantum harmonic oscillator, zero-point energy, and the quantum number n
As has been stated in several other answers already, $n$ is only a number, and the population of the states with different $n$ depends on the temperature.
However, an important point has not yet been ...
- 14.2k
5
votes
Quantum harmonic oscillator, zero-point energy, and the quantum number n
Is $𝑛$ only a number?
In short, $n$ is the energy quantum number of the quantum harmonic oscillator.
If so then how does $𝑛$=$0$ have anything to do with temperature?
In particular, $n$=$0$ means ...
- 13.6k
5
votes
Quantum harmonic oscillator, zero-point energy, and the quantum number n
Is $n$ only a number?
$n$ is indeed a number. Is it only a number? Well it's a quantum number which means it labels the $n^{\textrm{th}}$ excited energy level of the system (i.e. the $(n+1)^{\textrm{...
- 27.8k
3
votes
On the nature of zero-point energy (ZPE)
The Born-Oppenheimer (BO) approximation works well at high temperatures (far from 0 K), but the quantum nature of the nuclei (i.e. the zero-point energy) is an important consideration at low ...
- 6,364
Only top scored, non community-wiki answers of a minimum length are eligible