Abstract Quantum algorithms based on the variational principle have found applications in diverse areas with a huge flexibility. But as the circuit size increases the variational landscapes become flattened, causing the so-called Barren plateau phenomena. This will lead to an increased difficulty in the optimization phase, due to the reduction of the cost function parameters gradient. One of the possible solutions is to employ shallower circuits or adaptive ansätze. We introduce a systematic procedure for ansatz building based on approximate Quantum Mutual Information (QMI) with improvement on each layer obtained by repeated applications of the previously defined Quantum Information Driven Ansatz (QIDA) approach. The objective is to recover the correlation that is discarded by the standalone QIDA method, including it in additional layers. Our approach generates a layered-structured ansatz, where each layer entangler map is defined on the qubit couples selected based on their QMI values. Following the rationale that shallower circuits may mitigate the phenomenon of barren plateaus, the Multi-QIDA ansatz partitions the optimization landscape into smaller steps. The method employs an iterative construction and optimization strategy, progressively extending the circuit depth to guide the optimization towards the appropriate potential well. We benchmarked our approach on various configurations of the Heisenberg model Hamiltonian, ranging between 9 and 12 qubits, demonstrating significant improvements in the accuracy of the ground state energy calculations, in terms of deviation from the best results and convergence, compared to traditional heuristic ansatz methods. Our results show that the Multi-QIDA method reduces the computational complexity while maintaining high precision, making it a promising tool for quantum simulations in lattice spin models.
Abstract Quantum algorithms based on the variational principle have found applications in diverse areas with a huge flexibility. But as the circuit size increases the variational landscapes become flattened, causing the so-called Barren plateau phenomena. This will lead to an increased difficulty in the optimization phase, due to the reduction of the cost function parameters gradient. One of the possible solutions is to employ shallower circuits or adaptive ansätze. We introduce a systematic procedure for ansatz building based on approximate Quantum Mutual Information (QMI) with improvement on each layer obtained by repeated applications of the previously defined Quantum Information Driven Ansatz (QIDA) approach. The objective is to recover the correlation that is discarded by the standalone QIDA method, including it in additional layers. Our approach generates a layered-structured ansatz, where each layer entangler map is defined on the qubit couples selected based on their QMI values. Following the rationale that shallower circuits may mitigate the phenomenon of barren plateaus, the Multi-QIDA ansatz partitions the optimization landscape into smaller steps. The method employs an iterative construction and optimization strategy, progressively extending the circuit depth to guide the optimization towards the appropriate potential well. We benchmarked our approach on various configurations of the Heisenberg model Hamiltonian, ranging between 9 and 12 qubits, demonstrating significant improvements in the accuracy of the ground state energy calculations, in terms of deviation from the best results and convergence, compared to traditional heuristic ansatz methods. Our results show that the Multi-QIDA method reduces the computational complexity while maintaining high precision, making it a promising tool for quantum simulations in lattice spin models.
Hardware-efficient empirical variational ansätze for Variational Quantum Eigensolver (VQE) simulations of quantum chemistry often lack a direct connection to classical quantum chemistry methods. In this work, we propose a method to bridge this gap by introducing a novel approach to constructing a starting point for variational quantum circuits, leveraging quantum mutual information from classical quantum chemistry states to design simple yet effective heuristic ansätze with a topology reflecting the molecular system’s correlations. As a first step, we make use of quantum chemistry calculations, such as Mo̷ller–Plesset (MP2) perturbation theory, to initially provide approximate Natural Orbitals, which have been shown to be the best candidate one-electron basis for developing compact empirical wave functions. 1 Second, we evaluate the quantum mutual information matrix, which provides insights about the main correlations between qubits of the quantum circuit, and enables a direct design of entangling blocks for the circuit. The resulting ansatz is then used with a VQE to obtain a short-depth variational ground state of the electronic Hamiltonian. To validate our approach, we perform a comprehensive statistical analysis through simulations of various molecular systems ( H 2, LiH, H 2 O ) and apply it to the more complex NH 3 molecule. The reported results demonstrate that the proposed methodology gives rise to highly effective ansätze, outperforming the standard empirical ladder-entangler ansatz. Overall, our approach can be used as an effective state preparation, providing a promising route for designing efficient variational quantum circuits for large molecular systems.
Quantum variational algorithms are one of the most promising applications of near-term quantum computers; however, recent studies have demonstrated that unless the variational quantum circuits are configured in a problem-specific manner, optimization of such circuits will most likely fail.In this paper, we focus on a special family of quantum circuits called the Hamiltonian variational ansatz (HVA), which its takes inspiration from the quantum approximate optimization algorithm and adiabatic quantum computation.Through the study of its entanglement spectrum and energy-gradient statistics, we find that the HVA exhibits favorable structural properties such as mild or entirely absent barren plateaus and a restricted state space that eases their optimization in comparison to the well-studied "hardware-efficient ansatz."We also numerically observe that the optimization landscape of the HVA becomes almost trap free, i.e., there are no suboptimal minima, when the ansatz is overparametrized.We observe a size-dependent "computational phase transition" as the number of layers in the HVA circuit is increased where the optimization crosses over from a hard to an easy region in terms of the quality of the approximations and the speed of convergence to a good solution.In contrast to the analogous transitions observed in the learning of random unitaries, which occur at a number of layers that grows exponentially with the number of qubits, our variational-quantum-eigensolver experiments suggest that the threshold to achieve the overparametrization phenomenon scales at most polynomially in the number of qubits for the transverse-field Ising and XXZ models.Lastly, as a demonstration of its entangling power and effectiveness, we show that the HVA can find accurate approximations to the ground states of a modified Haldane-Shastry Hamiltonian on a ring, which has long-range interactions and has a power-law entanglement scaling.
The variational quantum eigensolver (VQE) is a method of choice to solve the electronic structure problem for molecules on near-term gate-based quantum computers.However, the circuit depth is expected to grow significantly with the problem size.Increased depth can both degrade the accuracy of the results and reduce trainability.In this work, we propose an approach to reduce ansatz circuit depth.Our approach, called "PermVQE," adds an additional optimization loop to the VQE that permutes qubits in order to solve for the qubit Hamiltonian that maximally localizes correlations in the ground state.The choice of permutations is based on mutual information, which is a measure of interaction between electrons and/or holes in spin-orbitals.Encoding strongly entangled spin-orbitals into proximal qubits on a quantum chip naturally reduces the circuit depth needed to prepare the ground state.For representative molecular systems, LiH, H 2 , (H 2 ) 2 , H = 4 , H + 3 , and N 2 , we demonstrate that placing entangled qubits in close proximity leads to shallower depth circuits required to reach a given eigenvalue-eigenvector accuracy.The approach is designed for hardware-efficient ansatz of any qubit connectivity, and examples are demonstrated for linear and twodimensional grid architectures.The main ideas can also be applied to simulate molecules with other ansatz as well as variational quantum algorithms beyond the VQE.In particular, we demonstrate the beneficial effect of qubit permutations to build fermionic-adaptive derivative assembled pseudo-Trotter ansatz on a linear qubit connectivity architecture with nearly a twofold reduction of the number of controlled NOT gates.
Variational quantum circuits have recently gained much interest due to their relevance in real-world applications, such as combinatorial optimizations, quantum simulations, and modeling a probability distribution. Despite their huge potential, the practical usefulness of those circuits beyond tens of qubits is largely questioned. One of the major problems is the so-called barren plateaus phenomenon. Quantum circuits with a random structure often have a flat cost-function landscape and thus cannot be trained efficiently. In this paper, we propose two novel parameter conditions in which the hardware-efficient ansatz (HEA) is free from barren plateaus for arbitrary circuit depths. In the first condition, the HEA approximates to a time-evolution operator generated by a local Hamiltonian. Utilizing a recent result by [Park and Killoran, Quantum 8, 1239 (2024)], we prove a constant lower bound of gradient magnitudes in any depth both for local and global observables. On the other hand, the HEA is within the many-body localized (MBL) phase in the second parameter condition. We argue that the HEA in this phase has a large gradient component for a local observable using a phenomenological model for the MBL system. By initializing the parameters of the HEA using these conditions, we show that our findings offer better overall performance in solving many-body Hamiltonians. Our results indicate that barren plateaus are not an issue when initial parameters are smartly chosen, and other factors, such as local minima or the expressivity of the circuit, are more crucial.
Barren plateaus-regions of exponentially small gradients-are a major obstacle for training variational quantum algorithms on non-trivial problem sizes. Existing results analyze specific causes in isolation, such as random deep circuits or global cost functions, but lack a unified picture that integrates circuit design, data encoding, cost structure, and noise. In this work, we develop a comprehensive theory of barren plateaus for parametrized quantum circuits. We prove that three mechanisms jointly control gradient scaling: (1) ansatz-induced concentration, where highly expressive or sufficiently deep circuits approximate unitary 2-designs causing gradient variance to scale as O(2 −n); (2) data-encoding-induced concentration, where certain feature maps wash out class-conditional structure; and (3) probleminduced concentration, where cost functions effectively average over exponentially many degrees of freedom. For each mechanism, we derive explicit scaling laws for the gradient variance as a function of qubit count n, depth L, and encoding complexity. We show that appropriately constrained expressibility, locality, and symmetry breaking can prevent gradients from vanishing exponentially and obtain conditions under which gradients remain at worst polynomially small. This yields architectural and initialization design principles for plateau-resistant circuits, including shallow, problem-informed ansätze, layer-wise training, and structured data encodings. Numerical experiments on up to 100 qubits for VQE, QAOA, and quantum classifiers confirm our theoretical predictions and demonstrate 10-100× improvements in effective gradient magnitudes over standard architectures. Our framework subsumes existing barren plateau results and provides a practical toolkit for diagnosing and mitigating trainability issues in variational quantum algorithms.
Variational quantum algorithms, which combine highly expressive parameterized quantum circuits (PQCs) and optimization techniques in machine learning, are one of the most promising applications of a near-term quantum computer. Despite their huge potential, the utility of variational quantum algorithms beyond tens of qubits is still questioned. One of the central problems is the trainability of PQCs. The cost function landscape of a randomly initialized PQC is often too flat, asking for an exponential amount of quantum resources to find a solution. This problem, dubbed barren plateaus , has gained lots of attention recently, but a general solution is still not available. In this paper, we solve this problem for the Hamiltonian variational ansatz (HVA), which is widely studied for solving quantum many-body problems. After showing that a circuit described by a time-evolution operator generated by a local Hamiltonian does not have exponentially small gradients, we derive parameter conditions for which the HVA is well approximated by such an operator. Based on this result, we propose an initialization scheme for the variational quantum algorithms and a parameter-constrained ansatz free from barren plateaus.