Eigenvalue of the system and the one of its part

  • Context: Graduate 
  • Thread starter Thread starter Douasing
  • Start date Start date
  • Tags Tags
    Eigenvalue System
Click For Summary
SUMMARY

The discussion focuses on the relationship between the eigenvalues of a system and its components, specifically within the framework of the Augmented Plane Wave (APW) method. It highlights that the eigenvalue E of the entire primitive cell must be a subset of the eigenvalue E' of the muffin-tin (MT) spheres, mathematically expressed as E ⊆ E'. The conversation references the secular determinant equation used to derive these eigenvalues and emphasizes the historical context provided by J.C. Slater's 1937 proposal regarding characteristic energy. The participants seek clarity on the implications of setting E equal to E' in the context of the MT and interstitial region (IR).

PREREQUISITES
  • Understanding of eigenvalues and eigenfunctions in quantum mechanics
  • Familiarity with the Augmented Plane Wave (APW) method
  • Knowledge of the secular determinant and its role in solving eigenvalue problems
  • Basic principles of the radial Schrödinger equation
NEXT STEPS
  • Study the Augmented Plane Wave (APW) method in detail
  • Explore the implications of the secular determinant in quantum mechanics
  • Learn about the radial Schrödinger equation and its applications
  • Investigate the historical context and developments in eigenvalue theory, particularly works by J.C. Slater
USEFUL FOR

Physicists, quantum mechanics students, and researchers working on computational methods in solid-state physics, particularly those interested in eigenvalue problems and the APW method.

Douasing
Messages
41
Reaction score
0
Dear all,
I have a problem about the eigenvalue of the system and the eigenvalue of the part of the system.
For example,in the theory of the APW method,the space of the primitive cell is divided into muffin-tin (MT) spheres and the interstitial region (IR). In order to gain the eigenvalue and the eigenfunction of the primitive cell,we usually assume the eigenvalue [itex]E^{'}[/itex] of MT ,then determine its eigenfunction ,and then we sovle the eigenvalue [itex]E[/itex] and eigenfunction of the entire primitive cell.
Here,the eigenvalue [itex]E[/itex] of the system must belong to the the eigenvalue [itex]E^{'}[/itex] of MT (it means [itex]E \subset E^{'}[/itex],mathematically),isn't it ? Can anyone explain the physical meaning of the relationship ?

Regards,

Douasing
 
Last edited:
Physics news on Phys.org
To make it clearer,let us see the secular determinant as follows:
[tex]DET|H^{ij}+EΔ^{ij}+S^{ij}|=0[/tex] (1)
where [itex]E[/itex] is the variational energy of the cell (i.e.,the system above I mentioned). In order to determine [itex]E[/itex] , we usually consider (1) as the three terms in the following combinations:
[tex]H^{ij}_{I}+EΔ^{ij}_{I}[/tex] [tex]H^{ij}_{II}+EΔ^{ij}_{II}[/tex] [tex]S^{ij}[/tex] (2)
where,I stands for MT,II for IR,and S for the suface term.The first term of the (2) can be written as:
[tex]H^{ij}_{I}+EΔ^{ij}_{I}=(E^{'}-E)Δ^{ij}_{I}[/tex] (3)
In order to make this term zero and thus simplify the APW matrix elements, “it was originally proposed (J.C. Slater,1937) that the energy E' be taken to be the same as the characteristic energy which satisfies (1).” (Further details about the APW method may be found in the book by L.T. Loucks,1967)
——What does it mean ? In (1), the characteristic energy [itex]E[/itex] is unknown and is need to be solved, but how does [itex]E^{'}= E[/itex] in MT ?
On the other hand,the suitable trial wave function is determined through the radial Schrödinger quation. There,we must give the trial [itex]E^{'}[/itex] value,then the radial function is solved.But if we let [itex]E=E^{'}[/itex] in MT , why do we solve (1) ? Wouldn't be different between the [itex]E[/itex] in MT and [itex]E[/itex] in IR, so we only need to solve the equation
[tex]DET|H^{ij}_{II}+EΔ^{ij}_{II}+S^{ij}|=0[/tex] (4)
which usually appears in some literatures.Furthermore ,it seems that the eigenvalue of the cell belongs to the one of IR and the surface term which I mentioned above.
 
Last edited:

Similar threads

  • · Replies 12 ·
Replies
12
Views
3K
  • · Replies 16 ·
Replies
16
Views
4K
  • · Replies 0 ·
Replies
0
Views
4K
  • · Replies 10 ·
Replies
10
Views
5K
  • · Replies 3 ·
Replies
3
Views
4K
  • · Replies 2 ·
Replies
2
Views
618
  • · Replies 17 ·
Replies
17
Views
4K
  • · Replies 48 ·
2
Replies
48
Views
11K
  • · Replies 4 ·
Replies
4
Views
3K
  • · Replies 1 ·
Replies
1
Views
3K