Quantum particle in the wrong box (or: the perils of finite-dimensional approximations)

TL;DR

Numerical simulations of infinite-dimensional quantum systems using finite truncations often converge to incorrect dynamics, specifically to the Friedrichs extension, which can be misleading without analytical comparison.

Contribution

This paper reveals that finite-dimensional truncations of quantum Hamiltonians typically converge to the Friedrichs extension, not the original Hamiltonian, affecting simulation accuracy.

Findings

Truncated Hamiltonians converge to the Friedrichs extension, not the original Hamiltonian.

Numerical simulations may produce incorrect dynamics without analytical benchmarks.

The particle in a box example illustrates convergence to Dirichlet boundary conditions.

Abstract

When numerically simulating the unitary time evolution of an infinite-dimensional quantum system, one is usually led to treat the Hamiltonian $H$ as an "infinite-dimensional matrix" by expressing it in some orthonormal basis of the Hilbert space, and then truncate it to some finite dimensions. However, the solutions of the Schr\"odinger equations generated by the truncated Hamiltonians need not converge, in general, to the solution of the Schr\"odinger equation corresponding to the actual Hamiltonian. In this paper we demonstrate that, under mild assumptions, they converge to the solution of the Schr\"odinger equation generated by a specific Hamiltonian which crucially depends on the particular choice of basis: the Friedrichs extension of the restriction of $H$ to the space of finite linear combinations of elements of the basis. Importantly, this is generally different from $H$ itself; in all such cases, numerical simulations will unavoidably reproduce the wrong dynamics in the limit, and yet there is no numerical test that can reveal this failure, unless one has the analytical solution to compare with. As a practical demonstration of such results, we consider the quantum particle in the box, and we show that, for a wide class of bases (which include associated Legendre polynomials as a concrete example) the dynamics generated by the truncated Hamiltonians will always converge to the one corresponding to the particle with Dirichlet boundary conditions, regardless the initial choice of boundary conditions. Other such examples are discussed.