arXiv subjects

Gengzhi Yang

Publications and source records attributed to Gengzhi Yang.

10 recordsLinked to original sources

arXiv2026

Smoothed truncated Coulomb potential for periodic Gaussian-basis Hartree--Fock exchange

Truncated Coulomb (TC) potentials reduce finite-size errors and accelerate thermodynamic-limit convergence in periodic Hartree--Fock (HF) calculations, but their use with Gaussian basis sets is complicated by the evaluation of electron repulsion integrals (ERIs), particularly for nonspherical truncation domains and all-electron calculations. We introduce the smoothed truncated Coulomb (sTC) potential as a systematically improvable approximation to a parent TC potential. A real-space Gaussian convolution smooths the sharp truncation boundary, and a single dimensionless parameter, $η$, controls the width of the smoothing window, which can be tightened to systematically approach the TC reference. The smoothing by sTC enables a dual-space algorithm for evaluating periodic Gaussian-basis ERIs that requires neither a large plane-wave basis nor new molecular integral kernels and is applicable to both pseudopotential and all-electron calculations, including the important Wigner--Seitz-cell truncation boundaries. Benchmarks spanning insulating, semiconducting, layered, metallic, and molecular-crystal systems show that sTC-based HF closely reproduces TC results in pseudopotential calculations and extends TC-quality calculations to all-electron settings. Across these systems, sTC substantially improves thermodynamic-limit convergence relative to the probe-charge Ewald method while remaining practical for all-electron calculations in which direct TC-based calculations are computationally challenging.

physics.chem-ph↗

arXiv2026

Fast Generation of Pipek-Mezey Wannier Functions via the Co-Iterative Augmented Hessian Method

We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector product, $k$-CIAH achieves $O(N_k^2 n^3)$ scaling in both CPU time and memory, matching that of previously reported first-order $k$-space approaches while improving upon the $O(N_k^3 n^3)$ scaling of $Γ$-point CIAH, where $N_k$ denotes the number of $k$-points sampling the first Brillouin zone and $n$ characterizes the unit-cell size. Benchmark calculations on a diverse set of solids -- including insulators, semiconductors, metals, and surfaces -- demonstrate the fast and robust convergence of $k$-CIAH-based PMWF optimization, which yields an overall computational efficiency approximately 2-3--fold higher than first-order $k$-space methods and orders of magnitude higher than $Γ$-point CIAH for localizing 1000-5000 orbitals. The quality of the resulting PMWFs is further validated by accurate electronic band structures obtained via PMWF-based Wannier interpolation.

physics.chem-ph↗

arXiv2026

Randomized Subsystem Descent for Fermion-to-Qubit Mapping

We propose a versatile and efficient algorithmic framework for optimizing fermion-to-qubit mappings by generalizing the idea of randomized block coordinate descent. Our greedy approach, termed Randomized Subsystem Descent, iteratively samples a tractable subsystem from the full Hamiltonian, performs optimization within the subsystem under a given metric, and then reintegrates the updated subsystem into the global operator. Restricting the optimization to a subsystem at each iteration ensures computational efficiency, bypassing the dimensional bottlenecks that usually hinder global search heuristics. We benchmark our algorithm on one- and two-dimensional lattice hopping models, the Hubbard model with up to $16 \times 16$ sites, alongside a collection of molecular electronic-structure Hamiltonians with up to 54 modes and more than 180,000 Pauli strings. Across all benchmarks, our method consistently provides appreciable reduction in (weighted) Pauli weight, suggesting that Randomized Subsystem Descent is a practical and scalable framework for lowering the resource overhead of finding hardware-efficient Hamiltonian encodings.

quant-ph↗

arXiv2026

Towards End-to-End Quantum Estimation of Non-Hermitian Pseudospectra

Non-Hermitian many-body systems can be spectrally unstable, so small perturbations may induce large eigenvalue shifts. The pseudospectrum quantifies this instability and provides a perturbation-robust diagnostic. For inverse-polynomially small $ε$, we show that deciding whether a point $z\in\mathbb{C}$ is $ε$-close to the spectrum is PSPACE-hard for $5$-local operators, whereas deciding whether $z$ lies in the $ε$-pseudospectrum is QMA-complete for $4$-local operators. This identifies pseudospectrum membership as a natural computational target. We then present a concrete end-to-end quantum framework for deciding pseudospectrum membership, which combines a singular-value estimation step with a dissipative state preparation algorithm. Our Quantum Singular-value Gaussian-filtered Search (QSIGS) combines quantum singular value transformation (QSVT) with classical post-processing to achieve Heisenberg-limited query scaling for singular-value estimation. To prepare suitable input states, we introduce an algorithmic Lindbladian protocol for approximate ground right singular vectors and prove its effectiveness for the Hatano--Nelson model. Finally, we demonstrate the full pipeline on a trapped-ion quantum computer and distinguish points inside and outside the target pseudospectrum near the exceptional point of a minimal non-Hermitian qubit model.

quant-ph↗

arXiv2026

Resource-efficient quantum simulation of transport phenomena via Hamiltonian embedding

Transport phenomena play a key role in a variety of application domains, and efficient simulation of these dynamics remains an outstanding challenge. While quantum computers offer potential for significant speedups, existing algorithms either lack rigorous theoretical guarantees or demand substantial quantum resources, preventing scalable and efficient validation on realistic quantum hardware. To address this gap, we develop a comprehensive framework for simulating classes of transport equations, offering both rigorous theoretical guarantees -- including exponential speedups in specific cases -- and a systematic, hardware-efficient implementation. Central to our approach is the Hamiltonian embedding technique, a white-box approach for end-to-end simulation of sparse Hamiltonians that avoids abstract query models and retains near-optimal asymptotic complexity. Empirical resource estimates indicate that our approach can yield an order-of-magnitude (e.g., $42\times$) reduction in circuit depth given favorable problem structures. We then apply our framework to solve linear and nonlinear transport PDEs, including the first experimental demonstration of a 2D advection equation on a trapped-ion quantum computer.

quant-ph↗

arXiv2026

Fast-forwarding quantum algorithms for linear dissipative differential equations

We establish improved complexity estimates of quantum algorithms for linear dissipative ordinary differential equations (ODEs) and show that the time dependence can be fast-forwarded to be sub-linear. Specifically, we show that a quantum algorithm based on truncated Dyson series can prepare history states of dissipative ODEs up to time $T$ with cost $\widetilde{\mathcal{O}}(\log(T) (\log(1/ε))^2 )$, which is an exponential speedup over the best previous result. For final state preparation at time $T$, we show that its complexity is $\widetilde{\mathcal{O}}(\sqrt{T} (\log(1/ε))^2 )$, achieving a polynomial speedup in $T$. We also analyze the complexity of simpler lower-order quantum algorithms, such as the forward Euler method and the trapezoidal rule, and find that even lower-order methods can still achieve $\widetilde{\mathcal{O}}(\sqrt{T})$ cost with respect to time $T$ for preparing final states of dissipative ODEs. As applications, we show that quantum algorithms can simulate dissipative non-Hermitian quantum dynamics and heat processes with fast-forwarded complexity sub-linear in time.

quant-ph↗

arXiv2025

Quantum Differential Equation Solvers with Low State Preparation Cost: Eliminating the Time Dependence in Dissipative Equations

Linear dissipative differential equation is a fundamental model for a large number of physical systems, such as quantum dynamics with non-Hermitian Hamiltonian, open quantum system dynamics, diffusion process and damped system. In this work, we propose efficient quantum algorithms for simulating linear dissipative differential equations. The key idea of our algorithms is to perform the simulation only over an effective time period when the dynamics has not significantly dissipated yet, rather than over the entire physical evolution period. We conduct detailed analysis on the complexity of our algorithms and show that, while maintaining low state preparation cost, our algorithms can completely eliminate the time dependence. This is a more than exponential improvement compared to the previous state-of-the-art quantum algorithms.

quant-ph↗

arXiv2025

RISC-Q: A Generator for Real-Time Quantum Control System-on-Chips Compatible with RISC-V

Quantum computing imposes stringent requirements for the precise control of large-scale qubit systems, including, for example, microsecond-latency feedback and nanosecond-precision timing of gigahertz signals -- demands that far exceed the capabilities of conventional real-time systems. The rapidly evolving and highly diverse nature of quantum control necessitates the development of specialized hardware accelerators. While a few custom real-time systems have been developed to meet the tight timing constraints of specific quantum platforms, they face major challenges in scaling and adapting to increasingly complex control demands -- largely due to fragmented toolchains and limited support for design automation. To address these limitations, we present RISC-Q -- an open-source flexible generator for Quantum Control System-on-Chip (QCSoC) designs, featuring a programming interface compatible with the RISC-V ecosystem. Developed using SpinalHDL, RISC-Q enables efficient automation of highly parameterized and modular QCSoC architectures, supporting agile and iterative development to meet the evolving demands of quantum control. We demonstrate that RISC-Q can replicate the performance of existing QCSoCs with significantly reduced development effort, facilitating efficient exploration of the hardware-software co-design space for rapid prototyping and customization.

cs.AR↗

arXiv2024

Differentiable Quantum Computing for Large-scale Linear Control

As industrial models and designs grow increasingly complex, the demand for optimal control of large-scale dynamical systems has significantly increased. However, traditional methods for optimal control incur significant overhead as problem dimensions grow. In this paper, we introduce an end-to-end quantum algorithm for linear-quadratic control with provable speedups. Our algorithm, based on a policy gradient method, incorporates a novel quantum subroutine for solving the matrix Lyapunov equation. Specifically, we build a quantum-assisted differentiable simulator for efficient gradient estimation that is more accurate and robust than classical methods relying on stochastic approximation. Compared to the classical approaches, our method achieves a super-quadratic speedup. To the best of our knowledge, this is the first end-to-end quantum application to linear control problems with provable quantum advantage.

quant-ph↗

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↗