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Xiaozhi Liu

Publications and source records attributed to Xiaozhi Liu.

11 recordsLinked to original sources

Split-Merge: A Difference-based Approach for Dominant Eigenvalue Problem

The computation of the dominant eigenpair for symmetric positive semidefinite matrices is fundamental in numerical optimization. This work shifts the paradigm from the classical Rayleigh quotient to an unconstrained difference formulation, whose global optimum recovers the dominant eigenpair. Within this framework, we prove that gradient descent with a constant step-size $α\in (0, 1)$ converges almost surely to the global optimum at a local linear rate. This analysis thereby reinterprets the classical power method as the conservative special case $α=1/2$ and rigorously establishes its asymptotic sub-optimality. To advance this first-order scheme, we propose the Split-Merge algorithm based on the majorization-minimization principle. After splitting the matrix, we introduce auxiliary vectors to effectively merge the decomposition factors, resulting in a matrix-free and parameter-free iteration that captures tighter curvature information. We establish that Split-Merge converges almost surely to a global minimizer, and show that the iteration exhibits a spectral peeling mechanism that suppresses the targeted eigenspace, potentially surpassing the static linear rate of power iterations. Numerical evaluations across synthetic and real-world datasets confirm that our method has scalable efficiency, achieving speed-ups exceeding $10\times$ over the power method, with performance comparable to subspace iterations.

math.OC

Mini-Extragradient Methods

The Extragradient (EG) method stands as a cornerstone algorithm for solving monotone nonlinear equations but faces two important unresolved challenges: (i) how to select stepsizes without relying on the global Lipschitz constant or expensive line-search procedures, and (ii) how to reduce the two full evaluations of the mapping required per iteration to effectively one, without compromising convergence guarantees or computational efficiency. To address the first challenge, we propose the Greedy Mini-Extragradient (Mini-EG) method, which updates only the coordinate associated with the dominant component of the mapping at each extragradient step. This design capitalizes on componentwise Lipschitz constants that are far easier to estimate than the classical global Lipschitz constant. To further lower computational cost, we introduce a Random Mini-EG variant that replaces full mapping evaluations by sampling only a single coordinate per extragradient step. Although this resolves the second challenge from a theoretical standpoint, its practical efficiency remains limited. To bridge this gap, we develop the Watchdog-Max strategy, motivated by the slow decay of dominant component magnitudes. Instead of evaluating the full mapping, Watchdog-Max identifies and tracks only two coordinates at each extragradient step, dramatically reducing per-iteration cost while retaining strong practical performance. We establish convergence guarantees and rate analyses for all proposed methods. In particular, Greedy Mini-EG achieves enhanced convergence rates that surpass the classical guarantees of the vanilla EG method in several standard application settings. Numerical experiments on regularized decentralized logistic regression and compressed sensing show speedups exceeding $13\times$ compared with the classical EG method on both synthetic and real datasets.

math.OC

Looping metal-support interaction in heterogeneous catalysts during redox reactions

Metal-support interfaces fundamentally govern the catalytic performance of heterogeneous systems through complex interactions. Here, utilizing operando transmission electron microscopy, we uncovered a type of looping metal-support interaction in NiFe-Fe3O4 catalysts during hydrogen oxidation reaction. At the NiFe-Fe3O4 interfaces, lattice oxygens react with NiFe-activated H atoms, gradually sacrificing themselves and resulting in dynamically migrating interfaces. Meanwhile, reduced iron atoms migrate to the {111} surface of Fe3O4 support and react with oxygen molecules. Consequently, the hydrogen oxidation reaction separates spatially on a single nanoparticle and is intrinsically coupled with the redox reaction of the Fe3O4 support through the dynamic migration of metal-support interfaces. Our work provides previously unidentified mechanistic insight into metal-support interactions and underscores the transformative potential of operando methodologies for studying atomic-scale dynamics.

cond-mat.mtrl-sci

Split-Merge Revisited: A Scalable Approach to Generalized Eigenvalue Problems

The generalized eigenvalue problem (GEP) serves as a cornerstone in a wide range of applications in numerical linear algebra and scientific computing. However, traditional approaches that aim to maximize the classical Rayleigh quotient often suffer from numerical instability and limited computational efficiency, especially in large-scale settings. In this work, we explore an alternative difference-based formulation of GEP by minimizing a structured quadratic polynomial objective, which enables the application of efficient first-order optimization methods. We establish global convergence guarantees for these methods without requiring line search, and further introduce a transform-domain perspective that reveals the intrinsic connection and performance gap between classical first-order algorithms and the power method. Based on this insight, we develop an accelerated preconditioned mirror descent algorithm, which allows for flexible preconditioner design and improved convergence behavior. Lastly, we extend the recently proposed Split-Merge algorithm to the general GEP setting, incorporating richer second-order information to further accelerate convergence. Empirical results on both synthetic and real-world datasets demonstrate that our proposed methods achieve significant improvements over existing baselines in terms of both computational efficiency and numerical stability.

math.OC

Cubic NK-SVD: An Algorithm for Designing Parametric Dictionary in Frequency Estimation

We propose a novel parametric dictionary learning algorithm for line spectral estimation, applicable in both single measurement vector (SMV) and multiple measurement vectors (MMV) scenarios. This algorithm, termed cubic Newtonized K-SVD (NK-SVD), extends the traditional K-SVD method by incorporating cubic regularization into Newton refinements. The proposed Gauss-Seidel scheme not only enhances the accuracy of frequency estimation over the continuum but also achieves better convergence by incorporating higher-order derivative information. A key contribution of this work is the rigorous convergence analysis of the proposed algorithm within the Block Coordinate Descent (BCD) framework. To the best of our knowledge, this is the first convergence analysis of BCD with a higher-order regularization scheme. Moreover, the convergence framework we develop is generalizable, providing a foundation for designing alternating minimization algorithms with higher-order regularization techniques. Extensive simulations demonstrate that cubic NK-SVD outperforms state-of-the-art methods in both SMV and MMV settings, particularly excelling in the challenging task of recovering closely-spaced frequencies. The code for our method is available at https://github.com/xzliu-opt/Cubic-NK-SVD.

math.OC

Differentiation of Distinct Single Atoms via Multi-Defocus Fusion Method

High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) is a vital tool for characterizing single-atom catalysts (SACs). However, reliable elemental identification of different atoms remains challenging because the signal intensity of HAADF depends strongly on defocus and other imaging parameters, potentially ruining the Z-contrast of atoms at different depths. In this work, we investigated the influence of the vertical position of atoms (defocus), support thickness, interatomic height, convergence and collection angles via multi-slice simulations on a model system of Fe/Pt atoms on amorphous carbon supports. Our calculation shows that at a convergence angle of 28 mrad, a defocus of 4.6 nm can cause Fe and Pt atoms indistinguishable. At a larger convergence angle, this critical indistinguishable defocus can be even shorter. To address this limitation, we propose a Multi-Defocus Fusion (MDF) method, retrieving the Z-contrast from serial images from multiple defocus. Experimental validation on a Fe/Pt SAC sample confirms the effectiveness of MDF, yielding clearly separated intensity histograms corresponding to Fe and Pt atoms. This work presents a robust, easy-to-implement strategy for accurate single-atom identification, offering valuable guidance for the accelerated screening and rational design of high-performance SACs.

cond-mat.mtrl-sci

A Unified Algorithmic Framework for Dynamic Compressive Sensing

We propose a unified dynamic tracking algorithmic framework (PLAY-CS) to reconstruct signal sequences with their intrinsic structured dynamic sparsity. By capitalizing on specific statistical assumptions concerning the dynamic filter of the signal sequences, the proposed framework exhibits versatility by encompassing various existing dynamic compressive sensing (DCS) algorithms. This is achieved through the incorporation of a newly proposed Partial-Laplacian filtering sparsity model, tailored to capture a more sophisticated dynamic sparsity. In practical scenarios such as dynamic channel tracking in wireless communications, the framework demonstrates enhanced performance compared to existing DCS algorithms.

cs.IT

Revisiting Atomic Norm Minimization: A Sequential Approach for Atom Identification and Refinement

Atomic norm minimization (ANM) is a key approach for line spectral estimation (LSE). Most related algorithms formulate ANM as a semidefinite programming (SDP), which incurs high computational cost. In this letter, we revisit the ANM problem and present a novel limit-based formulation, which dissects the essential components of the semidefinite characterization of ANM. Our new formulation does not depend on SDP and can be extended to handle more general atomic sets beyond mixture of complex sinusoids. Furthermore, we reveal the connection between ANM and Bayesian LSE approaches, bridging the gap between these two methodologies. Based on this new formulation, we propose a low-complexity algorithm called Sequential Atom Identification and Refinement (SAIR) for ANM. Simulation results demonstrate that SAIR achieves superior estimation accuracy and computational efficiency compared to other state-of-the-art methods.

math.OC

One-Dimensional Ionic-Bonded Structures in NiSe Nanowire

One-dimensional van der Waals (1D vdW) materials, characterized by atomic chains bonded ionically or covalently in one direction and held together by van der Waals interactions in the perpendicular directions, have recently gained intensive attention due to their exceptional functions. In this work, we report the discovery of 1D ionic-bonded structures in NiSe nanowires. Utilizing aberration-corrected scanning transmission electron microscopy, we identified four distinct structural phases composed of two fundamental 1D building blocks: a triangle-shaped unit and a parallelogram-shaped unit. These phases can transform into one another through topotactic combinations of the structural units. Density functional theory calculations reveal that these structural units are bound by ionic bonds, unlike the van der Waals forces typically found in 1D vdW materials. The diverse arrangements of these building blocks may give rise to unique electronic structures and magnetic properties, paving the way for designing advanced materials with novel functionalities.

cond-mat.mes-hall

Experimental realization of an intrinsic magnetic topological insulator

Intrinsic magnetic topological insulator (TI) is a stoichiometric magnetic compound possessing both inherent magnetic order and topological electronic states. Such a material can provide a shortcut to various novel topological quantum effects but remains elusive experimentally so far. Here, we report the experimental realization of high-quality thin films of an intrinsic magnetic TI---MnBi$_2$Te$_4$---by alternate growth of a Bi$_2$Te$_3$ quintuple-layer and a MnTe bilayer with molecular beam epitaxy. The material shows the archetypical Dirac surface states in angle-resolved photoemission spectroscopy and is demonstrated to be an antiferromagnetic topological insulator with ferromagnetic surfaces by magnetic and transport measurements as well as first-principles calculations. The unique magnetic and topological electronic structures and their interplays enable the material to embody rich quantum phases such as quantum anomalous Hall insulators and axion insulators in a well-controlled way.

cond-mat.mtrl-sci

Three-dimensional graphene skeletons supported nickel molybdate nanowire composite as novel ultralight electrode for supercapacitors

Nickel molybdate (NiMoO$_{4}$) nanowires were prepared on chemical-vapor-deposition-grown three-dimensional graphene skeletons by hydrothermal method. The X-ray diffraction and Raman results show that NiMoO$_{4}$ is $α$ phase. This binder-free and ultralight graphene/ NiMoO$_{4}$ composite was used as a positive electrode for supercapacitors. This electrode presents a high specific capacitance of 1194 F g$^{-1}$ at 12 mA cm$^{-2}$ and the good stability with a cycling efficiency of 97.3% after 1000 cycles. Further, the energy density reaches an energy density of 41 Wh kg$^{-1}$ at a steady power density of 1319 W kg$^{-1}$. These results demonstrate the potential of the designed composite for the future flexible and lightweight energy storage.

cond-mat.mtrl-sci