We devise a quantum-circuit algorithm to solve the ground state and ground energy of artificial graphene. The algorithm implements a Trotterized adiabatic evolution from a purely tight-binding Hamiltonian to one including kinetic, spin-orbit, and Coulomb terms. The initial state is obtained efficiently using Gaussian-state preparation, while the readout of the ground energy is organized into seventeen sets of measurements, irrespective of the size of the problem. The total depth of the corresponding quantum circuit scales polynomially with the size of the system. A full simulation of the algorithm is performed and ground energies are obtained for lattices with up to four hexagons. Our results are benchmarked with exact diagonalization for systems with one and two hexagons. For larger systems we use the exact state vector and approximate matrix product state simulation techniques. The latter allows us to systematically trade off precision with memory and therefore to tackle larger systems. We analyze adiabatic and Trotterization errors, providing estimates for optimal periods and time discretizations given a finite accuracy. In the case of large systems we also study approximation errors.
We devise a quantum-circuit algorithm to solve the ground state and ground energy of artificial graphene. The algorithm implements a Trotterized adiabatic evolution from a purely tight-binding Hamiltonian to one including kinetic, spin-orbit, and Coulomb terms. The initial state is obtained efficiently using Gaussian-state preparation, while the readout of the ground energy is organized into seventeen sets of measurements, irrespective of the size of the problem. The total depth of the corresponding quantum circuit scales polynomially with the size of the system. A full simulation of the algorithm is performed and ground energies are obtained for lattices with up to four hexagons. Our results are benchmarked with exact diagonalization for systems with one and two hexagons. For larger systems we use the exact state vector and approximate matrix product state simulation techniques. The latter allows us to systematically trade off precision with memory and therefore to tackle larger systems. We analyze adiabatic and Trotterization errors, providing estimates for optimal periods and time discretizations given a finite accuracy. In the case of large systems we also study approximation errors.
Abstract Quantum computing offers transformative potential for simulating real-world materials, providing a powerful platform to investigate complex quantum systems across quantum chemistry and condensed matter physics. In this work, we leverage this capability to simulate the Hubbard model on a six-site graphene hexagon using Qiskit, employing the Iterative Quantum Phase Estimation (IQPE) and adiabatic evolution algorithms to determine its ground-state properties. Our results show that a single Slater determinant is sufficient to initialize IQPE and accurately recover ground-state energies (GSEs) in small-scale Hubbard systems. In noiseless simulations, IQPE converges within a few iterations to exact GSEs, while adiabatic simulations yield charge and spin densities and correlation functions in excellent agreement with exact diagonalization. However, deploying IQPE and adiabatic evolution on today's noisy quantum hardware remains highly challenging. To investigate these limitations in IQPE, we use the Qiskit Aer simulator with a custom noise model tailored to the characteristics of IBM's real hardware. This model includes realistic depolarizing gate errors, thermal relaxation, and readout noise, allowing us to explore how these factors degrade simulation accuracy. Further, we implement the IQPE algorithm on IBM's ibm_strasbourg and ibm_fez devices for a reduced three-site Hubbard model, enabling direct comparison between simulated and real hardware noise. While ibm_fez runs closely match exact results, discrepancies highlight the gap between modeled and physical noise. This study demonstrates both the IQPE's potential and current limitations for simulating strongly correlated systems under realistic conditions.
Despite its simplicity and strong theoretical guarantees, adiabatic state preparation has received considerably less interest than variational approaches for the preparation of low-energy electronic structure states. Two major reasons for this are the large number of gates required for Trotterizing time-dependent electronic structure Hamiltonians, as well as discretization errors heating the state. We show that a recently proposed randomized algorithm [E. Granet and H. Dreyer, npj Quantum Inf. 10, 82 (2024)], which implements exact adiabatic evolution without heating and with far fewer gates than Trotterization, can overcome this problem. We develop three methods for measuring the energy of the prepared state in an efficient and noise-resilient manner, yielding chemically accurate results on a four-qubit molecule in the presence of realistic gate noise, without the need for error mitigation. These findings suggest that adiabatic approaches to state preparation could play a key role in quantum chemistry simulations both in the era of noisy as well as error-corrected quantum computers.
Quantum state preparation is crucial for quantum algorithms, and improved state preparation methods can reduce resource requirements by orders of magnitude. In this work, we introduce a state preparation method for lattice Hamiltonians on digital quantum computers inspired by nucleation. In our method, the exact ground state of a small lattice Hamiltonian is prepared in a quantum circuit, then a series of growth stages are performed via Trotterized adiabatic evolution to increase the size of the lattice to the desired model. Using the adiabatic theorem and Trotter error bounds, we provide sufficient conditions on the total evolution time and number of Trotter steps required for nucleation to prepare an initial state with desired fidelity. In addition, we introduce optimized nucleation which considers variational optimization on top of the nucleation structure. For a two-dimensional Ising model, we show that optimized nucleation can outperform a current leading method for state preparation on digital quantum computers.
We introduce a quantum algorithm to efficiently prepare states with a small energy variance at the target energy. We achieve it by filtering a product state at the given energy with a Lorentzian filter of width δ . Given a local Hamiltonian on N qubits, we construct a parent Hamiltonian whose ground state corresponds to the filtered product state with variable energy variance proportional to δN . We prove that the parent Hamiltonian is gapped and its ground state can be efficiently implemented in poly(N,1/δ) time via adiabatic evolution. We numerically benchmark the algorithm for a particular non-integrable model and find that the adiabatic evolution time to prepare the filtered state with a width δ is independent of the system size N . Furthermore, the adiabatic evolution can be implemented with circuit depth O(N2δ−4) . Our algorithm provides a way to study the finite energy regime of many body systems in quantum simulators by directly preparing a finite energy state, providing access to an approximation of the microcanonical properties at an arbitrary energy.
In adiabatic quantum computing the aim is to track an eigenstate as the Hamiltonian changes. In the usual setup this is achieved using the natural time-dependent Hamiltonian evolution of the system and the main technical tool is the adiabatic theorem. We propose several alternative processes that achieve the same goal, but can easily be implemented on a gate-based quantum computer without the overhead of simulating time-dependent Hamiltonian evolution. We give a general framework for deriving `adiabatic' theorems for these processes.
As an application, we give various algorithms for solving the Quantum Linear Systems Problem (QLSP) with optimal scaling in the condition number. One of these algorithms was previously developed in [Cunningham, Roland 2024] and another can be seen as a randomised version of the discrete adiabatic algorithm of [Costa et al. 2022].
We also describe versions of Trotterisation in our framework, which allows several results from [An et al. 2025] to be reproduced in a randomised setting. In particular, bounds on the Trotter error in terms of the fidelity are obtained that are asymptotically better than the standard bounds.
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.