Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We assume that an initial state with non-trivial overlap with the ground state can be efficiently prepared, and the spectral gap between the ground energy and the first excited energy is bounded from below. With these assumptions we design an algorithm that prepares the ground state when an upper bound of the ground energy is known, whose runtime has a logarithmic dependence on the inverse error. When such an upper bound is not known, we propose a hybrid quantum-classical algorithm to estimate the ground energy, where the dependence of the number of queries to the initial state on the desired precision is exponentially improved compared to the current state-of-the-art algorithm proposed in [Ge et al. 2019]. These two algorithms can then be combined to prepare a ground state without knowing an upper bound of the ground energy. We also prove that our algorithms reach the complexity lower bounds by applying it to the unstructured search problem and the quantum approximate counting problem.
Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We assume that an initial state with non-trivial overlap with the ground state can be efficiently prepared, and the spectral gap between the ground energy and the first excited energy is bounded from below. With these assumptions we design an algorithm that prepares the ground state when an upper bound of the ground energy is known, whose runtime has a logarithmic dependence on the inverse error. When such an upper bound is not known, we propose a hybrid quantum-classical algorithm to estimate the ground energy, where the dependence of the number of queries to the initial state on the desired precision is exponentially improved compared to the current state-of-the-art algorithm proposed in [Ge et al. 2019]. These two algorithms can then be combined to prepare a ground state without knowing an upper bound of the ground energy. We also prove that our algorithms reach the complexity lower bounds by applying it to the unstructured search problem and the quantum approximate counting problem.
Ground-state preparation, energy estimation, and property estimation are fundamental tasks in quantum simulation. Existing ground-state preparation algorithms achieve near-optimal complexity using block encodings or controlled Hamiltonian evolution, raising a natural question: is controlled Hamiltonian evolution necessary, or can the same scaling be attained in the weaker access model that provides access to only uncontrolled Hamiltonian evolution? We resolve this question by giving two algorithms that access the input Hamiltonian H only through queries to UH and its inverse UH†, where ∥H∥≤αH and τ=Θ(1/αH). Given an input state with ground-state weight at least η and a spectral gap of H of at least γ, our first algorithm uses fresh copies of the input state and requires O(αH/(γη)) queries to UH and UH†, while our second algorithm uses coherent access to the input-state preparation unitary and its inverse to improve this complexity to O(αH/(γη)). The latter bound matches the known lower bound up to logarithmic factors, showing that algorithms with additional access to controlled Hamiltonian evolution cannot improve the query complexity for ground-state preparation beyond logarithmic factors. Both algorithms are based on a simple mechanism that we call the spectral descent principle, in which the algorithm starts from the input state ∣ψ⟩ and progressively descends through the energy spectrum, moving closer to the ground state until the desired fidelity is reached. We also extend this framework to ground-state property and energy estimation and give explicit complexity guarantees for both tasks.
We determine the optimal query complexity of ground-state preparation to trace-distance error ε when an energy threshold in the spectral gap is known. Let UH be an α-block-encoding of a Hamiltonian with unique ground state ∣ψ0⟩, and suppose ∣⟨ψ0∣UI∣0⟩∣≥γ for a state-preparation oracle UI. The threshold lies at least Δ/2 above the ground-state energy and at least Δ/2 below every excited-state energy. We give two algorithms that prepare a state within trace distance ε of the ground state. One uses O((α/Δ)(γ−1+log(1/ε))) calls to UH in expectation; the other uses O((α/(γΔ))log(1/ε)) calls to UH in the worst case. We prove a lower bound matching the expected query count; the corresponding worst-case lower bound follows from Somma and de Wolf [SdW26]. The respective bounds on calls to UI are O(1/γ) in expectation and O(γ−1log(1/ε)) in the worst case. On (N+1)-dimensional systems, these UI bounds are also optimal when the expected or worst-case count of UH calls, respectively, is o((α/Δ)N). Both algorithms use a constant-accuracy spectral filter to construct a purifier, which we then sequentially compose during amplitude amplification to prepare a state with constant overlap with the ground state. The expected-query algorithm repeats the preparation followed by one high-accuracy spectral filter until success. The worst-case algorithm uses filters of increasing accuracy and limits the total number of queries.
Suppose we can apply the unitary U=eiH for some Hamiltonian H, and are given access to a unitary that prepares a guiding state promised to have overlap at least γ>0 with the ground space of H. Our goal is to estimate the ground-state energy of H within additive error δ>0 and success probability at least 1−ε, ε>0. How many applications of U and its inverse U−1 are necessary and sufficient? This quantity corresponds to the total Hamiltonian-simulation time needed. An upper bound O(log(1/ε)log(1/γ)/γδ) was known, and was improved to O(log(1/ε)/γδ) very recently [JW26]. A matching lower bound was known whenever one of the three parameters δ,γ,ε was held constant [MdW26]. In this paper we prove the joint lower bound Ω(log(1/ε)/γδ) with the tight ε-dependence provided the dimension of H is at least log(1/ε)/γ2. Furthermore, we show that this same lower bound (with slightly larger dimension) holds for both the special case in which the ground state is guaranteed to be unique and H has a gap of δ between its first and second eigenvalue; and for ground-state preparation, where δ denotes the spectral gap and ε now is the approximation error. The lower bounds also apply when the Hamiltonian can be accessed via its block-encoding, and when fractional powers of U are allowed, as in continuous-time Hamiltonian simulation. Lastly, improved upper bounds are known when H is nonnegative and presented as a sum of squares; and our results imply the lower bound Ω(log(1/ε)/γδ) for this case.
Suppose a Hamiltonian H has a unique ground state ∣ψ0⟩ with an eigenvalue E0, and we have an estimate E~0 such that ∣E~0−E0∣≤δ, and there is a gap of at least 3δ between E0 and all other eigenvalues. Suppose we have a unitary A available that can produce a "guiding state'" A∣0⟩ that has overlap at least γ with ∣ψ0⟩. We show how to obtain an η-approximation of ∣ψ0⟩ with probability at least 1−ε using O(log(1/ε)/γδ+log(1/η)/δ) applications of U=eiH its inverse, and O(log(1/ε)/γ) applications of A and its inverse. We give two different algorithms, one based on interleaving amplitude amplification and error-reduction in the style of [HMdW03], and one using the composition of transducers. This paper is the state-preparation follow-up to our two recent ground-state-energy estimation papers [JW26,SdW26]. Combined with the optimal energy-estimation of [JW26], our results show the claimed upper bound for ground-state preparation. The bound is optimal up to a constant factor in terms of the number of applications of U and U† if ε=η, as follows from [SdW26].
In one of our approaches to ground state preparation, we construct transducers for amplitude amplification and LCU that might be of independent interest.
Solving for quantum ground states is important for understanding the properties of quantum many-body systems, and quantum computers are potentially well-suited for solving for quantum ground states. Recent work [1] has presented a nearly optimal scheme that prepares ground states on a quantum computer for completely generic Hamiltonians, whose query complexity scales as δ−1 , i.e. inversely with their normalized gap. Here we consider instead the ground state preparation problem restricted to a special subset of Hamiltonians, which includes those which we term "nearly-frustration-free": the class of Hamiltonians for which the ground state energy of their block-encoded and hence normalized Hamiltonian α−1H is within δy of -1, where δ is the spectral gap of α−1H and 0≤y≤1 . For this subclass, we describe an algorithm whose dependence on the gap is asymptotically better, scaling as δy/2−1 , and show that this new dependence is optimal up to factors of logδ . In addition, we give examples of physically motivated Hamiltonians which live in this subclass. Finally, we describe an extension of this method which allows the preparation of excited states both for generic Hamiltonians as well as, at a similar speedup as the ground state case, for those which are nearly frustration-free.
In ab-initio quantum chemistry, solving the electronic structure problem of a molecular system of interest to obtain an approximation of the ground and, in some cases, the excited state energies is a core and central task in various quantum chemistry processes. These include, but certainly not limited to, the calculation of the activation energy–that is the minimal energy required to launch a given chemical reaction–, the dipole and multipole moments which describe the polarity of the molecule, performing the optimization of the geometry of the molecule and searching for transition states. Furthermore, many quantum chemistry applications are predicated, not merely on the approximation of the ground state energy, but also on the corresponding first order derivatives. The body of literature of classical algorithms approximating the ground state energy and its first order derivative is extensively rich with a plethora of methods such as self-consistent mean-field methods, coupled-cluster methods, density matrix renormalization group and many more, each of which has intrinsic set of properties and characteristics that makes it suitable for specific tasks and cases. However, classical methods face a practically insurmountable challenge: the efficient computation of high accuracy approximation of ground state energies of large system sizes. This is fundamentally because the electronic structure problem provably belongs to the complexity class of QMA-hard problems. Which also means that it is out of reach for quantum algorithms as well in general. However, with certain assumptions that are expected to hold molecules of interest–that so far proved to be classically challenging because the required accuracy set by the standard of chemical accuracy threshold (generally held in quantum chemistry)– quantum algorithms can efficiently treat such cases. While originally theorized by Richard Feynmann as a potentially efficient way of simulating some classically intractable many-body systems, quantum computing has since proven to have a stronger and richer potential paving the way for the inception of new algorithms such as Shor’s algorithm for integer factorization, HHL for solving linear system of equation and Grover’s algorithm for constrained binary search, just to name a few. These algorithms provably exhibit an improvement rate that goes respectively exponentially and quadratically in the time complexity. Quantum chemistry is considered a prominent candidate to benefit from quantum computing given the variety of quantum algorithms put forth to solve the electronic structure problem of particular systems of interest. These quantum algorithm proposals can be broadly categorized in three main categories that span the spectrum: from noisy intermediate scale quantum (NISQ) computers to early and full scale fault tolerant quantum ((E)FTQC) computers. Firstly, the variational quantum eigensolver (VQE) family of quantum algorithms which variationally search for the ground state energy through the optimization of the energy of a parametrized state prepared in a quantum computer using an ansatz. Secondly, the quantum Krylov subspace diagonalization (QKSD) methods, which generate a subspace of the original Hilbert space and efficiently produce the lowest energy in said subspace as its output. Lastly, we have the quantum phase estimation (QPE) algorithms, which provably produce the ground state energy in Heisenberg scaling presenting hence a provable efficient solution. In this thesis, we firstly set to work on the problem of efficient Hamiltonian linear combination of unitaries (LCU) representation. This is mainly motivated by the wide-range impact an efficient compression of the Hamiltonian can potentially have on several quantum algorithms such as VQE, QPE...etc. We designed a method that efficiently compress the Hamiltonian representation in a way that is beneficially impactful across the set of the aforementioned quantum algorithms. Namely, we motivate and present in Sections 1.3 and 1.4 respectively, the regularized compressed double-factorization (RC-DF) and show how it reduces the energy measurement complexity both in terms of number of distinct observables and number of samples. Moreover, it also reduces the total depth of the quantum phase estimation circuit thanks to its low normalization factor. Secondly, given the importance of the energy derivatives, in Sections 2.1 and 2.2, we introduce and present an efficient quantum algorithm for the calculation of the analytic gradient of VQE energies of double-factorized Hamiltonians. Furthermore, in Section 2.1, we expand on the utility of RC-DF by presenting a quantum algorithm that determines the analytic gradient of energies measured with respect to RC-DF Hamiltonains. Third, in Section 3.1, we summarize the theoretical results of purification error-mitigation techniques, namely echo verification and virtual distillation. In Section 3.2, we report on the results of the experimental bench mark, of said techniques, performed on on Google’s Sycamore device to validate the theoretical scaling of error suppression and extrapolate the resources needed for classically intractable system sizes. Fourth, in Section 4 we establish the challenges of computing energy gradients in a quantum Krylov frame work. To overcome the problem, we provide, in Section 4.3, an efficient quantum algorithm for calculating energy derivative obtained through QKSD procedures. Our approach shows how the QKSD ground state can be prepared using quantum signal processing (QSP) and reduces the number of observables to O(1) per reduced density matrix (RDM). Lastly, in light of the importance of quantum RAMs due to their utility in a variety of quantum algorithms that require efficient initial state preparation, as explained in Section 5.5, we address the problematic exponential depth of the bucket-brigade QRAM (when decomposed). We present in Section 5.6 a very efficient Clifford+T decomposition of the bucket-brigade QRAM, which preserves the linear scaling of the depth of the circuit without introducing any additional ancilla.