How to discretize the Schrödinger equation with spin

In summary, the Schrödinger equation can be discretized into a matrix eigenvalue-equation, but for systems with spin, the spatial terms can also enter into the non-diagonal elements of 2x2 matrices. In order to discretize equations of this type, the wave function can be treated as a system of two coupled equations or written as a long vector with elements for each spin component at each grid point. The latter option results in a banded matrix for the Hamiltonian, making it easier and faster to work with.
  • #1
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So I have previously learned how to discretize the Schrödinger equation on the form:
(p^2/2m + V)ψ = Eψ
, where the second order derivative is approximated as:
i+1i-1-2ψi)/2Δx
Such that the whole equation can be translated into a matrix eigenvalue-equation.
The problem is that I am now studying systems with spin of the type shown on the picture, where the spatial terms p^2/2m, V etc. can also enter in the non-diagonal elements of 2x2 matrices.
What is the procedure for discretizing equations of this type, if there is any?
 

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  • #2
The wave function now has two components, corresponding to the two spin projections.

You can treat it as a system of two coupled equations, one for each spin component, but this is better suited for the time-dependent Schrödinger equation. For the time-independent case, you can write the discretized wave function as a long vector, containing for example all the values for spin-up at each grid point followed by all the values for spin-down at each grid point. You can also put them in order of grid point, with one element each for each spin component (thinking about, I guess the latter is better as it will give a banded matrix for the Hamiltonian, which is easier/faster to work with).
 

1. What is the Schrödinger equation with spin?

The Schrödinger equation with spin is a mathematical equation that describes the behavior of quantum particles with spin. It is used to calculate the wave function of a particle at a given time and position.

2. Why is it important to discretize the Schrödinger equation with spin?

Discretization of the Schrödinger equation with spin is necessary for numerical simulations and calculations in quantum mechanics. It involves breaking down the continuous wave function into discrete points, making it easier to solve using computational methods.

3. How is the Schrödinger equation with spin discretized?

The Schrödinger equation with spin can be discretized using various methods, such as the finite difference method, finite element method, and spectral method. These methods involve approximating the continuous wave function with a series of discrete points.

4. What are the challenges in discretizing the Schrödinger equation with spin?

Some challenges in discretizing the Schrödinger equation with spin include determining the appropriate grid size and boundary conditions, as well as ensuring accuracy and stability of the numerical solutions. Additionally, dealing with spin degrees of freedom can add complexity to the discretization process.

5. Are there any limitations to discretizing the Schrödinger equation with spin?

Discretization of the Schrödinger equation with spin is a powerful tool for solving quantum mechanical problems, but it does have limitations. These include numerical errors and approximations made during the discretization process, as well as the limitation of the chosen discretization method to accurately capture the behavior of the system.

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