Krylov Solver


The Krylov-subspace method is a standard method to approximate quantum dynamics. Let \(\left|\psi\right\rangle\) be a state in a \(D\)-dimensional complex Hilbert space that evolves under a time-independent Hamiltonian \(H\). Then, the \(N\)-dimensional Krylov subspace associated with that state and Hamiltonian is given by

(1)\[\mathcal{K}_{N}=\operatorname{span}\left\{|\psi\rangle, H|\psi\rangle, \ldots, H^{N-1}|\psi\rangle\right\},\]

where the dimension \(N<D\) is a parameter of choice. To construct an orthonormal basis \(B_N\) for \(\mathcal{K}_{N}\), the simplest algorithm is the well-known Lanczos algorithm, which provides a sort of Gram-Schmidt procedure that harnesses the fact that orthonormalization needs to be imposed only for the last two vectors in the basis. Written in this basis the time-evolved state can be approximated as


where \(T_{N}=\mathbb{V}_{N} H \mathbb{V}_{N}^{\dagger}\) is the Hamiltonian reduced to the Krylov subspace (which takes a tridiagonal matrix form), and \(\mathbb{V}_{N}^{\dagger}\) is the matrix containing the vectors of the Krylov basis as columns.

With the above approximation, the time-evolution is calculated only with a smaller square matrix of the desired size. Therefore, the Krylov method provides huge speed-ups in computation of short-time evolutions when the dimension of the Hamiltonian is very large, a point at which exact calculations on the complete subspace are practically impossible.

One of the biggest problems with this type of method is the control of the error. After a short time, the error starts to grow exponentially. However, this can be easily corrected by restarting the subspace when the error reaches a certain threshold. Therefore, a series of \(M\) Krylov-subspace time evolutions provides accurate solutions for the complete time evolution. Within this scheme, the magic of Krylov resides not only in its ability to capture complex time evolutions from very large Hilbert spaces with very small dimenions \(M\), but also in the computing speed-up it presents.

For exceptional cases, the Lanczos algorithm might arrive at the exact evolution of the initial state at a dimension \(M_{hb}<M\). This is called a happy breakdown. For example, if a Hamiltonian has a symmetry subspace \(D_{\text{sim}}<M\), then the algorithm will optimize using the value math:M_{hb}<M:, at which the evolution is not only exact but also cheap.

Krylov Solver in QuTiP

In QuTiP, Krylov-subspace evolution is implemented as the function krylovsolve. Arguments are nearly the same as sesolve function for master-equation evolution, except that the Hamiltonian cannot depend on time, the initial state must always be a ket vector, (it cannot be used to compute propagators) and an additional parameter krylov_dim is needed. krylov_dim defines the maximum allowed Krylov-subspace dimension.

Let’s solve a simple example using the algorithm in QuTiP to get familiar with the method.

>>> dim = 100
>>> jx = jmat((dim - 1) / 2.0, "x")
>>> jy = jmat((dim - 1) / 2.0, "y")
>>> jz = jmat((dim - 1) / 2.0, "z")
>>> e_ops = [jx, jy, jz]
>>> H = (jz + jx) / 2
>>> psi0 = rand_ket(dim, seed=1)
>>> tlist = np.linspace(0.0, 10.0, 200)
>>> results = krylovsolve(H, psi0, tlist, krylov_dim=20, e_ops=e_ops)
>>> plt.figure()
>>> for expect in results.expect:
>>>    plt.plot(tlist, expect)
>>> plt.legend(('jmat x', 'jmat y', 'jmat z'))
>>> plt.xlabel('Time')
>>> plt.ylabel('Expectation values')