arXiv subjects

Yingzhou Li

Publications and source records attributed to Yingzhou Li.

At least 37 records · Page 2Linked to original sources

arXiv2025

Products between block-encodings

Block-encoding is a standard framework for embedding matrices into unitary operators in quantum algorithms. Efficient implementation of products between block-encoded matrices is crucial for applications such as Hamiltonian simulation and quantum linear algebra. We present resource-efficient methods for matrix-matrix, Kronecker, and Hadamard products between block-encodings that apply to rectangular matrices of arbitrary dimensions. Our constructions significantly reduce the number of ancilla qubits, achieving exponential qubit savings for sequences of matrix-matrix multiplications, with a moderate increase in gate complexity. These product operations also enable more complex block-encodings, including a compression gadget for time-dependent Hamiltonian simulation and matrices represented as sums of Kronecker products, each with improved resource requirements.

quant-ph↗

arXiv2025

Randomized coordinate gradient descent almost surely escapes strict saddle points

We analyze the behavior of randomized coordinate gradient descent for nonconvex optimization, proving that under standard assumptions, the iterates almost surely escape strict saddle points. By formulating the method as a nonlinear random dynamical system and characterizing neighborhoods of critical points, we establish this result through the center-stable manifold theorem.

math.OC↗

arXiv2025

Hierarchical Tucker Low-Rank Matrices: Construction and Matrix-Vector Multiplication

In this paper, a hierarchical Tucker low-rank (HTLR) matrix is proposed to approximate non-oscillatory kernel functions in linear complexity. The HTLR matrix is based on the hierarchical matrix, with the low-rank blocks replaced by Tucker low-rank blocks. Using high-dimensional interpolation as well as tensor contractions, algorithms for the construction and matrix-vector multiplication of HTLR matrices are proposed admitting linear and quasi-linear complexities respectively. Numerical experiments demonstrate that the HTLR matrix performs well in both memory and runtime. Furthermore, the HTLR matrix can also be applied on quasi-uniform grids in addition to uniform grids, enhancing its versatility.

math.NA↗

arXiv2025

A quantum algorithm for linear autonomous differential equations via Padé approximation

We propose a novel quantum algorithm for solving linear autonomous ordinary differential equations (ODEs) using the Padé approximation. For linear autonomous ODEs, the discretized solution can be represented by a product of matrix exponentials. The proposed algorithm approximates the matrix exponential by the diagonal Padé approximation, which is then encoded into a large, block-sparse linear system and solved via quantum linear system algorithms (QLSA). The detailed quantum circuit is given based on quantum oracle access to the matrix, the inhomogeneous term, and the initial state. The complexity of the proposed algorithm is analyzed. Compared to the method based on Taylor approximation, which approximates the matrix exponential using a $k$-th order Taylor series, the proposed algorithm improves the approximation order $k$ from two perspectives: 1) the explicit complexity dependency on $k$ is improved, and 2) a smaller $k$ suffices for the same precision. Numerical experiments demonstrate the advantages of the proposed algorithm comparing to other related algorithms.

quant-ph↗

arXiv2025

Hamiltonian transformation for accurate and efficient band structure interpolation

Electronic band structure is a cornerstone of condensed matter physics and materials science. Conventional methods like Wannier interpolation (WI), which are commonly used to interpolate band structures onto dense k-point grids, often encounter difficulties with complex systems, such as those involving entangled bands or topological obstructions. We introduce the Hamiltonian transformation (HT) method, a novel framework that enhances interpolation accuracy by localizing the Hamiltonian. Using a pre-optimized transformation, HT produces a far more localized Hamiltonian than WI-SCDM (where Wannier functions are generated via the selected columns of the density matrix projection), achieving up to two orders of magnitude greater accuracy for entangled bands. Although HT utilizes a slightly larger, nonlocal numerical basis set, its construction is rapid and requires no optimization, resulting in significant computational speedups. These features make HT a more precise, efficient, and robust alternative to WI-SCDM for band structure interpolation, as verified by high-throughput calculations.

cond-mat.mtrl-sci↗

arXiv2025

Quantum Circuit for Non-Unitary Linear Transformation of Basis Sets

This paper introduces a novel approach to implementing non-unitary linear transformations of basis on quantum computational platforms, a significant leap beyond the conventional unitary methods. By integrating Singular Value Decomposition (SVD) into the process, the method achieves an operational depth of $O(n)$ with about $n$ ancilla qubits, enhancing the computational capabilities for analyzing fermionic systems. The non-unitarity of the transformation allows us to transform a wave function from one basis to another, which can span different spaces. By this trick, we can calculate the overlap of two wavefunctions that live in different (but non-distinct Hilbert subspaces) with different basis representations. This provides the opportunity to use state specific ansatzes to calculate different energy eigenstates under orbital-optimized settings and may improve the accuracy when computing the energies of multiple eigenstates simultaneously in VQE or other framework. It allows for a deeper exploration of complex quantum states and phenomena, expanding the practical applications of quantum computing in physics and chemistry.

quant-ph↗

arXiv2025

Parallel Multi-Coordinate Descent Methods for Full Configuration Interaction

We develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuration interaction framework. The FCI problem is reformulated as an unconstrained minimization problem, and tackled by a modified block coordinate descent method with a deterministic compression strategy. mCDFCI is designed to prioritize determinants based on their importance, with block updates enabling efficient parallelization on shared-memory, multi-core computing infrastructure. We demonstrate the efficiency of the algorithm by computing an accurate benchmark energy for the chromium dimer in the Ahlrichs SV basis (48e, 42o), which explicitly includes $2.07 \times 10^9$ variational determinants. We also provide the binding curve of the nitrogen dimer under the cc-pVQZ basis set (14e, 110o). Benchmarks show up to $79.3\%$ parallel efficiency on 128 cores.

physics.chem-ph↗

arXiv2024

Interior Eigensolver Based on Rational Filter with Composite rule

Contour-integral-based rational filter leads to interior eigensolvers for non-Hermitian generalized eigenvalue problems. Based on Zolotarev's third problem, this paper proves the asymptotic optimality of the trapezoidal quadrature of the contour integral in terms of the spectrum separation. A composite rule of the trapezoidal quadrature is derived, and two interior eigensolvers are proposed based on it. Both eigensolvers adopt direct factorization and multi-shift generalized minimal residual method for the inner and outer rational functions, respectively. The first eigensolver fixes the order of the outer rational function and applies the subspace iterations to achieve convergence, whereas the second eigensolver doubles the order of the outer rational function every iteration to achieve convergence without subspace iteration. The efficiency and stability of proposed eigensolvers are demonstrated on synthetic and practical sparse matrix pencils.

math.NA↗

arXiv2024

Resource Efficient Boolean Function Solver on Quantum Computer

Nonlinear boolean equation systems play an important role in a wide range of applications. Grover's algorithm is one of the best-known quantum search algorithms in solving the nonlinear boolean equation system on quantum computers. In this paper, we propose three novel techniques to improve the efficiency under Grover's algorithm framework. A W-cycle circuit construction introduces a recursive idea to increase the solvable number of boolean equations given a fixed number of qubits. Then, a greedy compression technique is proposed to reduce the oracle circuit depth. Finally, a randomized Grover's algorithm randomly chooses a subset of equations to form a random oracle every iteration, which further reduces the circuit depth and the number of ancilla qubits. Numerical results on boolean quadratic equations demonstrate the efficiency of the proposed techniques.

quant-ph↗

arXiv2024

Fast randomized algorithms for low-rank matrix approximations with applications in global comparative analysis of a class of data sets

Generalized singular values (GSVs) play an essential role in the comparative analysis. In the real world data for comparative analysis, both data matrices are usually numerically low-rank. This paper proposes a randomized algorithm to first approximately extract bases and then calculate GSVs efficiently. The accuracy of both basis extration and comparative analysis quantities, angular distances, generalized fractions of the eigenexpression, and generalized normalized Shannon entropy, are rigursly analyzed. The proposed algorithm is applied to both synthetic data sets and the genome-scale expression data sets. Comparing to other GSVs algorithms, the proposed algorithm achieves the fastest runtime while preserving sufficient accuracy in comparative analysis.

math.NA↗

arXiv2024

Qubit Count Reduction by Orthogonally-Constrained Orbital Optimization for Variational Quantum Excited States Solvers

We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in the conventional fashion as an exponential of an anti-hermitian matrix, we parameterize the orbital rotation as a general partial unitary matrix. Whereas conventional orbital optimization methods minimize the state-averaged energy using successive Newton steps of the second-order Taylor expansion of the energy, the method presented here optimizes the state-averaged energy using an orthogonally-constrained gradient projection method which does not require any expansion approximations. Through extensive benchmarking of the method on various small molecular systems, we find that the method is capable of producing more accurate results than fixed basis FCI while simultaneously using fewer qubits. In particular, we show that for $\mathrm{H_2}$, the method is capable of matching the accuracy of FCI in the cc-pVTZ basis (56 qubits) while only using 14 qubits.

physics.chem-ph↗

arXiv2023

Improving the Accuracy of Variational Quantum Eigensolvers With Fewer Qubits Using Orbital Optimization

Near-term quantum computers will be limited in the number of qubits on which they can process information as well as the depth of the circuits that they can coherently carry out. To-date, experimental demonstrations of algorithms such as the Variational Quantum Eigensolver (VQE) have been limited to small molecules using minimal basis sets for this reason. In this work we propose incorporating an orbital optimization scheme into quantum eigensolvers wherein a parameterized partial unitary transformation is applied to the basis functions set in order to reduce the number of qubits required for a given problem. The optimal transformation is found by minimizing the ground state energy with respect to this partial unitary matrix. Through numerical simulations of small molecules up to 16 spin orbitals, we demonstrate that this method has the ability to greatly extend the capabilities of near-term quantum computers with regard to the electronic structure problem. We find that VQE paired with orbital optimization consistently achieves lower ground state energies than traditional VQE when using the same number of qubits and even frequently achieves lower ground state energies than VQE methods using more qubits.

physics.chem-ph↗

arXiv2023

Weighted Trace-Penalty Minimization for Full Configuration Interaction

A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration Interaction (FCI) method. Theoretical analysis shows that the global minimizers of the WTPM objective function are the desired eigenvectors, rather than the eigenspace. Analyzing the condition number of the Hessian operator in detail contributes to the determination of a near-optimal weight matrix. With the sparse feature of FCI matrices in mind, the coordinate descent (CD) method is adapted to WTPM and results in WTPM-CD method. The reduction of computational and storage costs in each iteration shows the efficiency of the proposed algorithm. Finally, the numerical experiments demonstrate the capability to address large-scale FCI matrices.

math.NA↗

arXiv2023

Coordinate Descent Full Configuration Interaction for Excited States

An efficient excited state method, named xCDFCI, in the configuration interaction framework, is proposed. xCDFCI extends the unconstrained nonconvex optimization problem in coordinate descent full configuration interaction~(CDFCI) to a multicolumn version, for low-lying excited states computation. The optimization problem is addressed via a tailored coordinate descent method. In each iteration, a determinant is selected based on an approximated gradient, and coefficients of all states associated with the selected determinant are updated. A deterministic compression is applied to limit memory usage. We test xCDFCI applied to H2O and N2 molecules under the cc-pVDZ basis set. For both systems, five low-lying excited states in the same symmetry sector are calculated together with the ground state. xCDFCI also produces accurate binding curves of carbon dimer in the cc-pVDZ basis with chemical accuracy, where the ground state and four excited states in the same symmetry sector are benchmarked.

physics.chem-ph↗

arXiv2022

On the global convergence of randomized coordinate gradient descent for non-convex optimization

In this work, we analyze the global convergence property of coordinate gradient descent with random choice of coordinates and stepsizes for non-convex optimization problems. Under generic assumptions, we prove that the algorithm iterate will almost surely escape strict saddle points of the objective function. As a result, the algorithm is guaranteed to converge to local minima if all saddle points are strict. Our proof is based on viewing coordinate descent algorithm as a nonlinear random dynamical system and a quantitative finite block analysis of its linearization around saddle points.

math.OC↗

arXiv2022

ButterflyNet2D: Bridging Classical Methods and Neural Network Methods in Image Processing

Both classical Fourier transform-based methods and neural network methods are widely used in image processing tasks. The former has better interpretability, whereas the latter often achieves better performance in practice. This paper introduces ButterflyNet2D, a regular CNN with sparse cross-channel connections. A Fourier initialization strategy for ButterflyNet2D is proposed to approximate Fourier transforms. Numerical experiments validate the accuracy of ButterflyNet2D approximating both the Fourier and the inverse Fourier transforms. Moreover, through four image processing tasks and image datasets, we show that training ButterflyNet2D from Fourier initialization does achieve better performance than random initialized neural networks.

cs.CV↗

arXiv2022

Analysis of Error Propagation in Quantum Computers

Most quantum gate errors can be characterized by two error models, namely the probabilistic error model and the Kraus error model. We proved that for a quantum circuit with either of those two models or a mix of both, the propagation error in terms of Frobenius norm is upper bounded by $2(1 - (1 - r)^m)$, where $0 \le r < 1$ is a constant independent of the qubit number and circuit depth, and $m$ is the number of gates in the circuit. Numerical experiments of synthetic quantum circuits and quantum Fourier transform circuits are performed on the simulator of the IBM Vigo quantum computer to verify our analytical results, which show that our upper bound is tight.

quant-ph↗

arXiv2022

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. We describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.

physics.comp-ph↗