We present a novel framework for Linear Combination of Unitaries (LCU)-style decomposition tailored to structured sparse matrices, which frequently arise in the numerical solution of partial differential equations (PDEs). While LCU is a foundational primitive in both variational and fault-tolerant quantum algorithms, conventional approaches based on the Pauli basis can require a number of terms that scales quadratically with matrix size. We introduce the Sigma basis, a compact set of simple, non-unitary operators that can better capture sparsity and structure, enabling decompositions with only polylogarithmic scaling in the number of terms. We develop both numerical and semi-analytical methods for computing Sigma basis decompositions of arbitrary matrices. Given this new basis is comprised of non-unitary operators, we leverage the concept of unitary completion to design efficient quantum circuits for evaluating observables in variational quantum algorithms and for constructing block encodings in fault-tolerant quantum algorithms. We compare our method to related techniques like unitary dilation, and demonstrate its effectiveness through several PDE examples, showing exponential improvements in decomposition size while retaining circuit efficiency.
This work develops simulation methods that enable the application of the variational quantum linear solver (VQLS) to simulate quantum transport in nanoscale semiconductor devices. Most previous work on VQLS applications in semiconductor device simulations focuses on solving the Poisson equation, where the coefficient matrix of the sparse linear system is real and symmetric. Solving the quantum transport equation, however, leads to coefficient matrices that are complex and non-symmetric. This work addresses the challenges of applying VQLS to quantum transport simulations. We propose new forms of cost functions to solve complex and non-symmetric linear systems with faster computing speed. We further develop efficient decomposition methods for cost function evaluation, which target reducing the quantum circuit complexity and improving noise robustness when solving the quantum transport equation using the nonequilibrium Green's function method. While classical computation faces the challenge of the “curse of dimensionality” as the spatial-energy numerical grid dimensions grow, the proposed quantum-computing-based method scales logarithmically with the grid size, which offers a promising opportunity for addressing the computational challenges of solving quantum transport in semiconductor devices.
The Variational Quantum Linear Solver (VQLS), a hybrid quantum-classical algorithm for solving linear systems, faces a practical scalability bottleneck: the Linear Combination of Unitaries (LCU) decomposition requires
O(L2) circuit evaluations per optimizer iteration, where
L can grow to
4n in the worst case for an
n-qubit system. We address this computational bottleneck through two complementary strategies. First, we present a distributed VQLS (D-VQLS) framework (https://code.ornl.gov/olcf-qcfd/DVQLS.git), built on NVIDIA CUDA-Q, that enables asynchronous, scalable distribution of the
O(L2) cost evaluations. Second, a fast Walsh--Hadamard transform (FWHT)-based Pauli decomposition with coefficient-amplitude pruning threshold
τ=0.01 curbs LCU growth for the structured Toeplitz family, reducing
L from
O(2n) to 64 for
n>6 and compressing the circuit complexity per optimizer iteration from
O(n4n) to
O(n). We derive the exact top-
L Frobenius error and connect it to worst-case solution error. For a 10-qubit tridiagonal Toeplitz system, the
L=64 pruning yields a
256× reduction---from 23 million to 90k circuits per optimizer iteration.
The D-VQLS framework is validated on the NERSC Perlmutter supercomputer using multi-node, multi-GPU ideal state-vector simulations, achieving over
99.99% fidelity against classical solutions on tridiagonal Toeplitz and Hele--Shaw flow benchmarks, with near-ideal strong scaling up to 24 GPUs and
95.3% weak scaling efficiency at 96 GPUs processing more than 360k circuits per optimizer iteration (from larger-
L pruning) for the 10-qubit system. Systematic profiling identifies the optimal resource allocation for distributed quantum circuit workloads, yielding a
2.52× speedup for the configurations studied.
In solid mechanics, finite element discretization of large-scale static problems produces large sparse linear systems whose solution requires substantial computation time and memory. The variational quantum linear solver (VQLS) offers a hybrid quantum-classical route, but its use in quantum finite element analysis is limited by the decomposition of nonunitary matrices, barren plateaus, and the measurement cost of expectation values. We propose a voxel-based block variational quantum linear solver (Voxel-BVQLS) that combines structured matrix decomposition, the principle of minimum potential energy, and batched quantum tests. First, we construct an LCU decomposition of the stiffness matrix from the recursive block-banded structure of voxel-grid finite element matrices, with the number of unitary terms bounded independently of the problem size. Second, we optimize the ansatz parameters using a minimum-potential-energy objective in place of a conventional VQLS loss function, thereby mitigating barren plateaus in the studied problems. Third, we introduce a block-Hadamard test whose circuit directly estimates weighted sums of multiple inner products, reducing the number of circuit configurations required per iteration. We assessed the proposed method in noiseless classical simulations using three examples. These examples show that the method reduces both the number of unitary terms in the LCU decomposition and the number of iterations required to converge, while still yielding solutions of finite accuracy. Voxel-BVQLS thus provides a structured hybrid quantum-classical framework for quantum finite element analysis on regular grids.
We present a novel variational quantum framework for linear partial differential equation (PDE) constrained optimization problems. Such problems arise in many scientific and engineering domains. For instance, in aerodynamics, the PDE constraints are the conservation laws such as momentum, mass and energy balance, the design variables are vehicle shape parameters and material properties, and the objective could be to minimize the effect of transient heat loads on the vehicle or to maximize the lift-to-drag ratio. The proposed framework utilizes the variational quantum linear solver (VQLS) algorithm and a black box optimizer as its two main building blocks. VQLS is used to solve the linear system, arising from the discretization of the PDE constraints for given design parameters, and evaluate the design cost/objective function. The black box optimizer is used to select next set of parameter values based on this evaluated cost, leading to nested bi-level optimization structure within a hybrid classical-quantum setting. We present detailed computational error and complexity analysis to highlight the potential advantages of our proposed framework over classical techniques. We implement our framework using the PennyLane library, apply it to a heat transfer optimization problem, and present simulation results using Bayesian optimization as the black box optimizer. We also demonstrate that by using an alternative tensor product decomposition which better exploits the sparsity and structure of linear systems arising from PDE discretizations, one can substantially overcome the key computational bottleneck in VQLS arising from commonly employed Pauli basis for the linear combination of unitary (LCU) decomposition step within VQLS.
Different hybrid quantum-classical algorithms have recently been developed as a near-term way to solve linear systems of equations on quantum devices. However, the focus has so far been mostly on the methods, rather than the problems that they need to tackle. In fact, these algorithms have been run on real hardware only for problems in quantum physics, such as Hamiltonians of a few qubits systems. These problems are particularly favorable for quantum hardware, since their matrices are the sum of just a few unitary terms and since only shallow quantum circuits are required to estimate the cost function. However, for many interesting problems in linear algebra, it appears far less trivial to find an efficient decomposition and to trade it off with the depth of the cost quantum circuits. A first simple yet interesting instance to consider are tridiagonal systems of equations. These arise, for instance, in the discretization of one-dimensional finite element analyses. This work presents a method to solve a class of tridiagonal systems of equations with the variational quantum linear solver (VQLS), a recently proposed variational hybrid algorithm for solving linear systems. In particular, we present a new decomposition for this class of matrices based on both Pauli strings and multi--qubit gates, resulting in less terms than those obtained by just using Pauli gates. Based on this decomposition, we discuss the tradeoff between the number of terms and the near-term implementability of the quantum circuits. Furthermore, we present the first simulated and real-hardware results obtained by solving tridiagonal linear systems with VQLS, using the decomposition proposed.