What and Why
One technique for getting the lowest few eigenstates of a Hamiltonian is repeated relaxation.
- You first relax a trial state until you have a good approximation of the ground state of the Hamiltonian.
- Then, you relax (the same or another) trial state again, while repeatedly projecting the result into the space orthogonal of the groundstate. This yields an approximation of the first excited eigenstate
- You relax yet another state again, while repeatedly projection it to the orthogonal state of the groundstate and first excited state. This gives you an approximation of the second excited state.
And so on.
Using e.g., Chebychev propagators, this relaxation can be extremely fast, especially when you need the first few excited states of a large-dimensional system. The drawback is that the numerical errors accumulate pretty quickly, so you can only get the lowest few eigenstates in that way.
This also has a fancy name; Arnoldi method or so.
Acceptance criteria
- There is some implementation of this scheme (factory/*?)
- There is a highlighted demo that demonstrates the use of this scheme.
Note: Originally tried Lanczos algorithm, but doing this turned out to be pretty tricky, so I deferred this to [#203]
Instead I went for repeated relaxation including the MolVibration/H3+ demo
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Related
Tickets: #203
Diff:
Related
Tickets: #203