Variational quantum eigensolver (VQE) is a promising candidate to solve eigenvalue problems. However, quantum resources increase substantially for complex problems in conventional multi-qubit VQE. We propose more resource-efficient qudit-based VQE using orbital angular momentum states.
Solving the electronic structure problem is a notorious challenge in quantum chemistry and material science. Variational quantum eigensolver (VQE) is a promising hybrid classical-quantum algorithm for finding the lowest-energy configuration of a molecular system. However, it typically requires many qubits and quantum gates with substantial quantum circuit depth to accurately represent the electronic wave function of complex structures. Here, we propose an alternative approach to solve the electronic structure problem using VQE with a single qudit. Our approach exploits a high-dimensional orbital angular momentum state of a heralded single photon and notably reduces the required quantum resources compared to conventional multi-qubit–based VQE. We experimentally demonstrate that our single-qudit–based VQE can efficiently estimate the ground state energy of hydrogen (H 2 ) and lithium hydride (LiH) molecular systems corresponding to two- and four-qubit systems, respectively. We believe that our scheme opens a pathway to perform a large-scale quantum simulation for solving more complex problems in quantum chemistry and material science.
Accurate excited state energies are essential for interpreting fluorescence and photochemical processes, yet variational quantum eigensolvers (VQEs) on noisy intermediate-scale quantum (NISQ) hardware have largely been confined to ground states. Subspace-search VQE (SSVQE) offers a NISQ-friendly route to excited states without ancilla-based overlap measurements, however it has lacked an experimental demonstration since it requires the coherent preparation and manipulation of multiple orthogonal basis states under a shared variational unitary. Here we realize SSVQE on a photonic platform by encoding orthogonal qudit states in the orbital angular momentum of single photons and optimizing a shared variational circuit. We estimate excited state energies for a four-dimensional HeH+ molecule and an eight-dimensional Heisenberg chain, thereby demonstrating scalable excited state eigensolving in a high-dimensional Hilbert space. Our results establish photonic qudits as a resource-efficient pathway to excited state quantum simulation.
Quantum computers have the potential to deliver speed-ups for solving certain important problems that are intractable for classical counterparts, making them a promising avenue for advancing modern computation. However, many quantum algorithms require deep quantum circuits, which are challenging to implement on current noisy devices. To address this limitation, variational quantum algorithms (VQAs) have been actively developed, enabling practical quantum computing in the noisy intermediate-scale quantum (NISQ) era. Among them, the variational quantum eigensolver (VQE) stands out as a leading approach for solving problems in quantum chemistry, many-body physics, and even integer factorization. The VQE algorithm can be implemented on various quantum hardware platforms, including photonic systems, quantum dots, trapped ions, neutral atoms, and superconducting circuits. In particular, photonic platforms offer several advantages: they operate at room temperature, exhibit low decoherence, and support multiple degrees of freedom, making them suitable for scalable, high-dimensional quantum computation. Here we present methodologies for realizing VQE on photonic systems, highlighting their potential for practical quantum computing. We first provide a theoretical overview of the VQE framework, focusing on the procedure for variationally estimating ground state energies. We then explore how photonic systems can implement these processes, showing that a wide variety of problems can be addressed using either multiple qubit states or a single qudit state.
Abstract Variational quantum eigensolver (VQE) has emerged as a promising method for investigating ground state properties in quantum chemistry, materials science, and condensed matter physics. However, the conventional VQE method generally lacks systematic improvement and convergence guarantees, particularly when dealing with strongly correlated systems. In light of these challenges, we present a novel framework called orbital expansion VQE (OE-VQE) to address these limitations. The key idea is to devise an efficient convergence path by utilizing shallower quantum circuits, starting from a highly compact active space and gradually expanding it until convergence to the ground state is achieved. To validate the effectiveness of the OE-VQE framework, we conducted benchmark simulations on several small yet representative molecules, including the H 6 chain, H 10 ring and N 2 . The simulation results demonstrate that our proposed convergence paths significantly enhance the performance of conventional VQE. Overall, our work sheds valuable insight into the simulation of molecules based on shallow quantum circuits, offering a promising avenue for advancing the efficiency and accuracy of VQE approaches in tackling complex molecular systems.
Quantum computers offer significant potential for complex system analysis, yet their application in large systems is hindered by limitations such as qubit availability and quantum hardware noise. While the variational quantum eigensolver (VQE) was proposed to address these issues, its scalability remains limited. Many efforts, including new ansätze and Hamiltonian modifications, have been made to overcome these challenges. In this work, we introduced the novel Fragment Molecular Orbital/Variational Quantum Eigensolver (FMO/VQE) algorithm. This method combines the fragment molecular orbital (FMO) approach with VQE and efficiently utilizes qubits for quantum chemistry simulations. Employing the UCCSD ansatz, the FMO/VQE achieved an absolute error of just 0.053 mHa with 8 qubits in a [Formula: see text] system using the STO-3G basis set, and an error of 1.376 mHa with 16 qubits in a [Formula: see text] system with the 6-31G basis set. These results indicated a significant advancement in scalability over conventional VQE, maintaining accuracy with fewer qubits. Therefore, our FMO/VQE method exemplifies how integrating fragment-based quantum chemistry with quantum algorithms can enhance scalability, facilitating more complex molecular simulations and aligning with quantum computing advancements.
The variational quantum eigensolver (VQE), a variational algorithm to approximate the ground state of the given Hamiltonian, is the leading candidate for receiving quantum advantage on noisy intermediate-scale quantum (NISQ) devices. The eigenmode analysis within waveguides, a canonical problem in electromagnetics, can be reformulated as an eigenvalue problem adopting the finite difference method. Therefore, in this work, a subspace-search-based VQE is applied for the computation of the eigenmodes. The proposed algorithm has the promise to show exponential efficiency outperforming over the classical algorithms. Compared with the existing counterparts, our work makes the additional orthogonality constrain unnecessary in the cost function, meantime, avoids the costly inner product evaluation in the cost function, where a few number of ancillary qubits and deeper quantum circuits are indispensable. Comprehensive experimental results show that the proposed framework significantly provides more accurate eigenmode estimation with fewer iterations and shows more favorable resource efficiency.