How Do You Compute the 1st Order Wave Function Correction in Quantum Mechanics?

  • Thread starter cscott
  • Start date
  • Tags
    Correction
In summary, the conversation discusses how to compute the first-order correction for a perturbed wave function in a problem with infinite potential states. It is mentioned that sometimes the non-zero terms in the summation can be summed analytically. The conversation also clarifies that if the perturbation is a constant, there is no first-order correction.
  • #1
cscott
782
1

Homework Statement



A have a bit of a general question regarding 1st order wave function corrections using perturbation theory.

In a problem like the infinite potential well where you have states numbered like n = 1, 2, 3, ..., how do you compute the sum for the 1st order correction when you have infinite terms?:

[tex]\psi_n^{(1)} = \Sigma_{l \ne n} \frac{<\psi_n^{(0)}|H'|\psi_l^{(0)}>}{E_n^{(0)} - E_l^{(0)}} \psi_l^{(0)}[/tex]

I guess I don't know how to get <n|H'|l> so I can evaluate the sum
 
Last edited:
Physics news on Phys.org
  • #2
Do you know what your perturbation H' looks like? Sometimes the non-zero terms in the summation result in something that can be summed analytically.
 
  • #3
This was the thinking I was missing!

So for H' = constant there is no first-order correction because [itex]l \ne n[/itex], yes?
 
  • #4
Correct. If you add a constant to your Hamiltonian, you shift the zero of energy but you do not change its eigenstates.
 
  • #5
I would first clarify that the problem is referring to the first-order correction to the wave function using perturbation theory. This method is commonly used in quantum mechanics to approximate the energy levels and wave functions of a system by considering a small perturbation to the original Hamiltonian.

To compute the first-order correction for the wave function, we need to consider the perturbation term, H', and its effect on the unperturbed states, which are represented by the wave functions \psi_n^{(0)}. The formula provided is the correct expression for the first-order correction, where the sum is taken over all states (l) except for the unperturbed state (n).

In order to evaluate the sum, we need to calculate the matrix element <\psi_n^{(0)}|H'|\psi_l^{(0)}>, which represents the overlap between the perturbed and unperturbed states. This can be done by solving the Schrödinger equation with the perturbation term included, and then taking the inner product between the resulting wave functions.

While the sum may seem infinite, in practice we can truncate it after a certain number of terms, as the contribution from higher energy states is usually small. In summary, the first-order correction to the wave function can be computed by evaluating the matrix element and summing over all states except the unperturbed state.
 

1. What is 1st-order WF correction?

1st-order WF correction is a computational method used in quantum chemistry to improve the accuracy of wavefunction (WF) calculations. It involves adjusting the WF using perturbation theory to account for electron-electron interactions that are not fully captured in the initial calculation.

2. How does 1st-order WF correction improve the accuracy of WF calculations?

1st-order WF correction takes into account electron-electron interactions that are not fully captured in the initial WF calculation. This leads to a more accurate description of the electronic structure and properties of molecules, making it a more reliable method for theoretical predictions.

3. When is 1st-order WF correction necessary?

1st-order WF correction is necessary when the initial WF calculation does not fully account for electron-electron interactions. This can be the case for molecules with strong electron correlation effects or those with a high degree of electron delocalization.

4. How is 1st-order WF correction performed?

1st-order WF correction is performed using perturbation theory, where the WF is adjusted by adding terms that account for electron-electron interactions. This is typically done by solving the Schrödinger equation with an additional term that takes into account the perturbation.

5. What are the limitations of 1st-order WF correction?

1st-order WF correction is a useful method for improving the accuracy of WF calculations, but it does have some limitations. It can only account for electron-electron interactions to a certain degree, and higher-order corrections may be necessary for more accurate results. Additionally, the method may not be suitable for highly complex systems due to computational limitations.

Similar threads

  • Advanced Physics Homework Help
Replies
24
Views
802
  • Advanced Physics Homework Help
Replies
3
Views
2K
  • Advanced Physics Homework Help
Replies
4
Views
1K
Replies
4
Views
1K
  • Advanced Physics Homework Help
Replies
1
Views
1K
  • Advanced Physics Homework Help
Replies
2
Views
2K
  • Advanced Physics Homework Help
Replies
1
Views
978
  • Advanced Physics Homework Help
Replies
19
Views
452
  • Advanced Physics Homework Help
Replies
13
Views
1K
  • Advanced Physics Homework Help
Replies
6
Views
2K
Back
Top