Research explained · · Deep Quantum Science

One machine, all the energies: perturbation theory with matrices

A compact matrix recursion gives every eigenvalue and eigenstate at once, to any order. We run it, and show exactly when and why it breaks.

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The previous article built the energy by hand, order by order. The appendix of our paper turns the whole procedure into a machine that only uses matrix operations, and that gives every state at once.

The problem as a table of numbers

We write the Hamiltonian as H = Λ + λΔ: a diagonal, easy part Λ with entries εn, and a small off-diagonal push Δ of size λ.

Heatmaps of the diagonal part, the off-diagonal part and the full Hamiltonian
An easy diagonal part plus a small off-diagonal push.

Store every correction in a matrix

Energies and states are expanded as series in λ. Each correction to state n is a mix of the simple states, |ψn(k)⟩ = Σj Aj,n(k) |j⟩. Stacking these numbers gives one matrix A(k) per order, with one column per state. Two rules fix everything: A(0) is the identity, and corrections never point back along the original state, so the diagonal of A(k) is empty. The energy corrections are then read off a diagonal:

En(k) = ( Δ A(k−1) )n,n

The machine

With the gap table θj,n = 1/(εj − εn) (zero on the diagonal), the next correction follows from the previous ones:

A(k) = θ ∘ ( Σq=1..k A(k−q) D(Δ A(q−1)) − Δ A(k−1) )

Here ∘ is the cell-by-cell (Hadamard) product and D keeps only the diagonal. In words: take the previous correction, mix it with Δ using ordinary matrix products, multiply cell by cell by the gap table, and repeat.

Animated recursion: previous correction, mixing, Hadamard product with the gap table
Three simple operations per order, for all states at once.

Turning the crank

On our six-site chain with λ = 0.2, the error drops by orders of magnitude with each even order and reaches about 10−13 after 30 orders; odd orders change nothing, as expected from the bipartite structure.

When the machine breaks

Push harder, λ = 0.6, and the error first decreases, then explodes. The reason is a near-resonance: two levels only 0.033 apart give a huge entry in θ, which is amplified at every order. Perturbation theory is a theory for small pushes, and the closest gaps set its range.

Error versus order for a small and a larger perturbation
Converging for λ = 0.2, diverging for λ = 0.6 because of a near-resonance.
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