Quantum Algorithm for Low-Energy Effective Hamiltonians and Subspace Eigenvalue Problem
University of Southern California（南加州大学）；Hon Hai (Foxconn) Quantum Computing Research Center（鸿海（富士康）量子计算研究中心）；Institute of Physics, Academia Sinica（中央研究院物理研究所）；National Taiwan University（台湾大学）
Subspace eigenvalue problems arise ubiquitously in quantum chemistry and condensed-matter physics, where the relevant object is often a low-energy manifold rather than a single ground-state wavefunction. In this work, we propose a fault-tolerant quantum algorithm for this subspace-level task based on the Feshbach effective-Hamiltonian formalism. Given block-encoding access to the full Hamiltonian and a chosen $d$-dimensional reference subspace, the algorithm estimates eigenvalues of states with nonzero overlap with the reference subspace through a local secant fixed-point search. It then implements the associated wave operator and prepares an orthonormal basis whose span approximates the target invariant subspace. The construction combines projected block encodings with quantum singular value transformation (QSVT), which approximates the complementary-space resolvent and thereby provides both the self-energy used for eigenvalue estimation and the wave operator used for eigenstate reconstruction. For target accuracy $\varepsilon$, a single evaluation of the effective Hamiltonian has query complexity $\widetilde{O}(d^3/(g^2\varepsilon))$, up to block-encoding normalization factors, where $g$ is the distance between the target eigenvalue and the nearest pole of the effective Hamiltonian. Under the stated local regularity conditions, the secant search requires only $O(\log\log(1/\varepsilon))$ effective-Hamiltonian evaluations to reach the working precision. Classical numerical emulations for an open $4\times2$ Fermi--Hubbard cluster, all-electron LiH bond stretching, and $[\mathrm{Ru(bpy)}_{3}]^{2+}$ demonstrate the resolution and reconstruction of low-energy states and manifolds across spin-sector crossings, near-degeneracies, and dense excited-state spectra.
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Quantum annealing (QA) is a promising approach for not only solving combinatorial optimization problems but also simulating quantum many-body systems such as those in condensed matter physics. However, non-adiabatic transitions constitute a key challenge in QA. The choice of the drive Hamiltonian is known to affect the performance of QA because of the possible suppression of non-adiabatic transitions. Here, we propose the use of a drive Hamiltonian that preserves the symmetry of the problem Hamiltonian for more efficient QA. Owing to our choice of the drive Hamiltonian, the solution is searche…
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Imaginary eigenvalues of Hermitian Hamiltonian with an inverted potential well and transition to the real spectrum at exceptional point by a non-Hermitian interaction
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An approximate diagonalization method is proposed that combines exact diagonalization and perturbation expansion to calculate low energy eigenvalues and eigenfunctions of a Hamiltonian. The method involves deriving an effective Hamiltonian for each eigenvalue to be calculated, using perturbation expansion, and extracting the eigenvalue from the diagonalization of the effective Hamiltonian. The size of the effective Hamiltonian can be significantly smaller than that of the original Hamiltonian, hence the diagonalization can be done much faster. We compare the results of our method with those ob…
Quantum-Selected Configuration Interaction: classical diagonalization of Hamiltonians in subspaces selected by quantum computers
QunaSys Inc.（QunaSys公司）；Graduate School of Engineering Science, Osaka University（大阪大学工学研究科）；Center for Quantum Information and Quantum Biology, Osaka University（大阪大学量子信息与量子生物学中心）
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