Enhancing the Harrow-Hassidim-Lloyd (HHL) algorithm in systems with large condition numbers

Abstract

Although the Harrow-Hassidim-Lloyd (HHL) algorithm offers an exponential speedup in system size for treating linear equations of the form $A\vec{x}=\vec{b}$ on quantum computers when compared to their traditional counterparts, it faces a challenge related to the condition number ($\mathcal{\kappa}$) scaling of the $A$ matrix. In this work, we address the issue by introducing the post-selection-improved HHL (Psi-HHL) framework that operates on a simple yet effective premise: subtracting mixed and wrong signals to extract correct signals while providing the benefit of optimal scaling in the condition number of $A$ (denoted as $\mathcal{\kappa}$) for large $\mathcal{\kappa}$ scenarios. This approach, which leads to minimal increase in circuit depth, has the important practical implication of having to use substantially fewer shots relative to the traditional HHL algorithm. The term `signal' refers to a feature of $|x\rangle$. We design circuits for overlap and expectation value estimation in the Psi-HHL framework. We demonstrate performance of Psi-HHL via numerical simulations. We carry out two sets of computations, where we go up to 26-qubit calculations, to demonstrate the ability of Psi-HHL to handle situations involving large $\mathcal{\kappa}$ matrices via: (a) a set of toy matrices, for which we go up to size $64 \times 64$ and $\mathcal{\kappa}$ values of up to $\approx$ 1 million, and (b) application to quantum chemistry, where we consider matrices up to size $256 \times 256$ that reach $\mathcal{\kappa}$ of about 393. The molecular systems that we consider are Li$_{\mathrm{2}}$, KH, RbH, and CsH.