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Haibin Su

Publications and source records attributed to Haibin Su.

At least 19 recordsLinked to original sources

A Cone-Constrained Bilinear Decomposition for Total Scaled-Gradient Variation Models

The total scaled-gradient variation (TSGV) regularizer, derived from sparse modeling of piecewise-linear structures, has been shown to preserve edges and corners in image restoration. However, its highly nonconvex and nonlinear nature poses severe computational challenges, as existing methods often suffer from parameter sensitivity or lack convergence guarantees. To overcome this, we propose a tailored bilinear decomposition that decouples the nonlinear weighted gradient in the TSGV regularizer. This approach yields an equivalent optimization problem governed by cone or sphere constraints, depending on the chosen scaling function. In particular, the cone constraint plays a central role in characterizing edge- and corner-preserving behavior. We solve this reformulation using the alternating minimization method (AMM) equipped with a majorization--minimization strategy, ensuring a monotonic decrease in energy without step-size tuning. Furthermore, we provide a geometric interpretation of the edge-preserving properties of these constraints by analyzing their asymptotic behavior near image singularities. We establish the global convergence of the proposed method to a critical point within the Kurdyka--{\L}ojasiewicz framework. Extensive numerical experiments on Gaussian denoising and non-line-of-sight (NLOS) imaging show that the proposed method achieves PSNR and SSIM competitive with or superior to representative variational methods, especially at high noise levels, and improves the structural reconstruction under dense and sparse scanning.

cs.CV

Kinetic Turnover in the Early-Stage Nucleation of Multi-Shell Condensed Clusters

Nucleation is a key rate-limiting process in phase transition and phase separation. Recent studies highlight a significant discrepancy between experimentally measured nucleation rates and theoretical predictions, particularly when dynamic structural reordering occurs along multi-step pathways. To bridge this gap, we develop a multi-shell model with a space-time-dependent order-parameter field to describe the reordering-nucleation process, where structural reorganization couples with the early growth of condensed clusters. Through stochastic simulations, we track the time-resolved evolution of heterogeneous structural order inside growing clusters. Path analysis of the first-passage problem in early-stage nucleation demonstrates that shifting the reordering rate alters the nucleation rate by several orders of magnitude. Furthermore, as the coupling strength increases, the relationship between the mean first-passage time and reordering susceptibility shifts from monotonic to non-monotonic, exhibiting a turnover effect. We quantitatively rationalize these behaviors with an effective nucleation barrier that accounts for non-equilibrium properties. Our findings elucidate the mechanisms behind multi-step nucleation and offer a predictive framework for future studies.

cond-mat.stat-mech

Mathematical Modeling and Convergence Analysis of Deep Neural Networks with Dense Layer Connectivities in Deep Learning

In deep learning, dense layer connectivity has become a key design principle in deep neural networks (DNNs), enabling efficient information flow and strong performance across a range of applications. In this work, we model densely connected DNNs mathematically and analyze their learning problems in the deep-layer limit. For a broad applicability, we present our analysis in a framework setting of DNNs with densely connected layers and general non-local feature transformations (with local feature transformations as special cases) within layers, which is called dense non-local (DNL) framework and includes standard DenseNets and variants as special examples. In this formulation, the densely connected networks are modeled as nonlinear integral equations, in contrast to the ordinary differential equation viewpoint commonly adopted in prior works. We study the associated training problems from an optimal control perspective and prove convergence results from the network learning problem to its continuous-time counterpart. In particular, we show the convergence of optimal values and the subsequence convergence of minimizers, using a piecewise linear extension and $\Gamma$-convergence analysis. Our results provide a mathematical foundation for understanding densely connected DNNs and further suggest that such architectures can offer stability of training deep models.

cs.LG

Effect of Varying the TD-lc-DFTB Range-Separation Parameter on Charge and Energy Transfer in a Model Pentacene/Buckminsterfullerene Heterojunction

Density-functional tight binding (DFTB) has become a popular form of approximate density-functional theory (DFT) based upon a minimal valence basis set and neglect of all but two center integrals. We report the results of our tests of a recent long-range correction (lc) for time-dependent (TD) lc-DFTB by carrying out TD-lc-DFTB fewest switches surface hopping (FSSH) calculations of energy and charge transfer times using the relatively new DFTBaby program. An advantage of this method is the ability to run enough trajectories to get meaningful ensemble averages. Our interest in the present work is less in determining exact energy and charge transfer rates than in understanding how the results of these calculations vary with the value of the range-separation parameter (Rlc = 1/μ) for a model organic solar cell heterojunction consisting of a van der Waals complex P/F made up of single pentacene (P) molecule together with a single buckminsterfullerene (F) molecule. The default value of Rlc = 3.03 a0 is found to be much too small as neither energy nor charge transfer is observed until Rlc ~ 10 a0. Tests at a single geometry show that best agreement with high-quality ab-initio spectra is obtained in the limit of no lc (i.e., very large Rlc.) A plot of energy and charge transfer rates as a function of Rlc is provided which suggests that a value of Rlc ~ 15 a0 yields the typical literature charge transfer time of about 100 fs. However, energy and charge transfer times become as high as ~ 300 fs for Rlc ~ 25 a0. A closer examination of the charge transfer process P*/F to P+/F- shows that the initial electron transfer is accompanied by a partial delocalization of the P hole onto F which then relocalizes back onto P, consistent with a polaron-like picture in which the nuclei relax to stabilize the resultant redistribution of charges.

physics.chem-ph

Detection of quantum geometric tensor by nonlinear optical response

Quantum geometric tensor (QGT), including a symmetric real part defined as quantum metric and an antisymmetric part defined as Berry curvature, is essential for understanding many phenomena. We studied the photogalvanic effect of a multiple-band system with time-reversal-invariant symmetry by theoretical analysis in this work. We concluded that the integral of gradient of the symmetric part of QGT in momentum space is related to the linearly photogalvanic effect, while the integral of gradient of Berry curvature is related to the circularly photogalvanic effect. Our work afforded an alternative interpretation for the photogalvanic effect in the view of QGT, and a simple approach to detect the QGT by nonlinear optical response.

cond-mat.mes-hall

Epitaxial engineering of flat silver fluorides cuprate analogs

As-grown AgF2 has a remarkably similar electronic structure as insulating cuprates, but it is extremely electronegative, which makes it hard to handle and dope. Furthermore, buckling of layers reduces magnetic interactions and enhances unwanted self-trapping lattice effects. We argue that epitaxial engineering can solve all these problems. By using a high throughput approach and first principle computations, we find a set of candidate substrates which can sustain the chemical aggressiveness of AgF2 and at the same time have good lattice parameter matching for heteroepitaxy, enhancing AgF2 magnetic and transport properties and opening the possibility of field-effect carrier injection to achieve a new generation of high-Tc superconductors. Assuming a magnetic mechanism and extrapolating from cuprates we predict that the superconducting critical temperature of a single layer can reach 195 K.

cond-mat.str-el

Nonlinear optical response from quantum kinetic equation

Motivated by the nonlinear Hall effect observed in topological semimetals, we studied the photocurrent by the quantum kinetic equation. We recovered the shift current and injection current discovered by Sipe et al., and the nonlinear Hall current induced by Berry curvature dipole (BCD) proposed by Inti Sodemann and Liang Fu. Especially, we further proposed that 3-form tensor can also induce photocurrent, in addition to the Berry curvature and BCD. This work will supplement the existing mechanisms for photocurrent. In contrast to the shift current induced by shift vector, all photocurrents induced by gradient/curl of Berry curvature, and high rank tensor require circularly polarized light and topologically non-trivial band structure, viz. non-vanishing Berry curvature.

cond-mat.mtrl-sci

Momentum distribution and contacts of one-dimensional spinless Fermi gases with an attractive p-wave interaction

We present a rigorous study of momentum distribution and p-wave contacts of one dimensional (1D) spinless Fermi gases with an attractive p-wave interaction. Using the Bethe wave function, we analytically calculate the large-momentum tail of momentum distribution of the model. We show that the leading ($\sim 1/p^{2}$) and sub-leading terms ($\sim 1/p^{4}$) of the large-momentum tail are determined by two contacts $C_2$ and $C_4$, which we show, by explicit calculation, are related to the short-distance behaviour of the two-body correlation function and its derivatives. We show as one increases the 1D scattering length, the contact $C_2$ increases monotonically from zero while $C_4$ exhibits a peak for finite scattering length. In addition, we obtain analytic expressions for p-wave contacts at finite temperature from the thermodynamic Bethe ansatz equations in both weakly and strongly attractive regimes.

cond-mat.quant-gas

GdN thin-film: Chern Insulating State on Square Lattice

Using first-principles calculations, we predict a Chern insulating phase in thin films of the ferromagnetic semi-metal GdN. In contrast to previously proposed Chern insulator candidates, which mostly rely on honeycomb lattices, this system affords a great chance to realize the quantum anomalous Hall Effect on a square lattice without either a magnetic substrate or transition metal doping, making synthesis easier. The band inversion between 5d-orbitals of Gd and 2p-orbitals of N is verified by first-principles calculation based on density functional theory, and the band gap can be as large as 100 meV within GdN trilayer. With further increase of film thickness, the band gap tends to close and the metallic bulk property becomes obvious.

cond-mat.mtrl-sci

Terahertz conductivity of twisted bilayer graphene

Using terahertz time-domain spectroscopy, the real part of optical conductivity [$σ_{1}(ω)$] of twisted bilayer graphene was obtained at different temperatures (10 -- 300 K) in the frequency range 0.3 -- 3 THz. On top of a Drude-like response, we see a strong peak in $σ_{1} (ω)$ at $\sim$2.7 THz. We analyze the overall Drude-like response using a disorder-dependent (unitary scattering) model, then attribute the peak at 2.7 THz to an enhanced density of states at that energy, that is caused by the presence of a van Hove singularity arising from a commensurate twisting of the two graphene layers.

cond-mat.mes-hall

Ultrafast carrier phonon dynamics in NaOH-reacted graphite oxide film

NaOH-reacted graphite oxide film was prepared by decomposing epoxy groups in graphite oxide into hydroxyl and -ONa groups with NaOH solution. Ultrafast carrier dynamics of the sample were studied by time-resolved transient differential reflection (\DeltaR/R). The data show two exponential relaxation processes. The slow relaxation process (\sim2ps) is ascribed to low energy acoustic phonon mediated scattering. The electron-phonon coupling and first-principles calculation results demonstrate that - OH and -ONa groups in the sample are strongly coupled. Thus, we attribute the fast relaxation process (\sim0.17ps) to the coupling of hydroxyl and -ONa groups in the sample.

cond-mat.mtrl-sci

Theory of high energy optical conductivity and the role of oxygens in manganites

Recent experimental study reveals the optical conductivity of La$_{1-x}$Ca$_x$MnO$_3$ over a wide range of energy and the occurrence of spectral weight transfer as the system transforms from paramagnetic insulating to ferromagnetic metallic phase [Rusydi {\it et al.}, Phys. Rev. B {\bf 78}, 125110 (2008)]. We propose a model and calculation within the Dynamical Mean Field Theory to explain this phenomenon. We find the role of oxygens in mediating the hopping of electrons between manganeses as the key that determines the structures of the optical conductivity. In addition, by parametrizing the hopping integrals through magnetization, our result suggests a possible scenario that explains the occurrence of spectral weight transfer, in which the ferromagnatic ordering increases the rate of electron transfer from O$_{2p}$ orbitals to upper Mn$_{e_g}$ orbitals while simultaneously decreasing the rate of electron transfer from O$_{2p}$ orbitals to lower Mn$_{e_g}$orbitals, as temperature is varied across the ferromagnetic transition. With this scenario, our optical conductivity calculation shows very good quantitative agreement with the experimental data.

cond-mat.mtrl-sci

Graphene-based spintronic components

A major challenge of spintronics is in generating, controlling and detecting spin-polarized current. Manipulation of spin-polarized current, in particular, is difficult. We demonstrate here, based on calculated transport properties of graphene nanoribbons, that nearly +-100% spin-polarized current can be generated in zigzag graphene nanoribbons (ZGNRs) and tuned by a source-drain voltage in the bipolar spin diode, in addition to magnetic configurations of the electrodes. This unusual transport property is attributed to the intrinsic transmission selection rule of the spin subbands near the Fermi level in ZGNRs. The simultaneous control of spin current by the bias voltage and the magnetic configurations of the electrodes provides an opportunity to implement a whole range of spintronics devices. We propose theoretical designs for a complete set of basic spintronic devices, including bipolar spin diode, transistor and logic gates, based on ZGNRs.

cond-mat.mtrl-sci

Incommensurate Phase of a Triangular Frustrated Heisenberg Model Studied via Schwinger-Boson Mean-Field Theory

We study a triangular frustrated antiferromagnetic Heisenberg model with nearest-neighbor interaction $J_{1}$ and third-nearest-neighbor interactions $J_{3}$ by means of Schwinger-boson mean-field theory. It is shown that an incommensurate phase exists in a finite region in the parameter space for an antiferromagnetic $J_{3}$ while $J_{1}$ can be either positive or negtaive. A detailed solution is presented to disclose the main features of this incommensurate phase. A gapless dispersion of quasiparticles leads to the intrinsic $T^{2}$-law of specific heat. The local magnetization is significantly reduced by quantum fluctuations (for S=1 case, a local magnetization is estimated as $m= \approx0.6223$). The magnetic susceptibility is linear in temperature at low temperatures. We address possible relevance of these results to the low-temperature properties of NiGa$_{2}$S$_{4}$. From a careful analysis of the incommensurate spin wave vector, the interaction parameters for NiGa$_{2}% $S$_{4}$ are estimated as, $J_{1}\approx-3.8755$K and $J_{3}\approx14.0628$K, in order to account for the experimental data.

cond-mat.str-el

Lateral Size and Thickness Dependence in Ferroelectric Nanostructures Formed by Localized Domain Switching

Ferroelectric nanostructures can be formed by local switching of domains using techniques such as piezo-force microscopy (PFM). Understanding lateral size effects is important to determine the minimum feature size for writing ferroelectric nanostructures. To understand these lateral size effects, we use the time-dependent-Ginzburg-Landau equations to simulate localized switching of domains for a PFM type and parallel-plate capacitor configurations. Our investigations indicate that fringing electric fields lead to switching via 90 deg domain wedge nucleation for thicker films while at smaller thicknesses, the polarization switches directly by 180 deg rotations. The voltage required to switch the domain increases by decreasing the lateral size and at very small lateral sizes the coercive voltage becomes so large that it becomes virtually impossible to switch the domain. In all cases, the width of the switched region extends beyond the electrodes, due to fringing.

cond-mat.mtrl-sci

Edge Effects on the Electronic Structures of Chemically Modified Armchair Graphene Nanoribbons

In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edge addends include H, F, N, NH$_{2}$, and NO$_{2}$. Our theoretical results show that the energy gaps are highly tunable by controlling the widths of AGNRs and addends. The most interesting finding is that N-passivated AGNRs with various widths are metallic due to the unique electronic features of N-N bonds. This property change of AGNRs (from semiconducting to metallic) is important in developing graphene-based devices.

cond-mat.mtrl-sci

The Kagome Antiferromagnet: A Schwinger-Boson Mean-Field Theory Study

The Heisenberg antiferromagnet on the Kagomé lattice is studied in the framework of Schwinger-boson mean-field theory. Two solutions with different symmetries are presented. One solution gives a conventional quantum state with $\mathbf{q}=0$ order for all spin values. Another gives a gapped spin liquid state for spin $S=1/2$ and a mixed state with both $\mathbf{q}=0$ and $\sqrt{3}\times \sqrt{3}$ orders for spin $S>1/2$. We emphasize that the mixed state exhibits two sets of peaks in the static spin structure factor. And for the case of spin $S=1/2$, the gap value we obtained is consistent with the previous numerical calculations by other means. We also discuss the thermodynamic quantities such as the specific heat and magnetic susceptibility at low temperatures and show that our result is in a good agreement with the Mermin-Wagner theorem.

cond-mat.str-el

Switching mechanism of photochromic diarylethene derivatives molecular junctions

The electronic transport properties and switching mechanism of single photochromic diarylethene derivatives sandwiched between two gold surfaces with closed and open configurations are investigated by a fully self-consistent nonequilibrium Green's function method combined with density functional theory. The calculated transmission spectra of two configurations are strikingly distinctive. The open form lacks any significant transmission peak within a wide energy window, while the closed structure has two significant transmission peaks on the both sides of the Fermi level. The electronic transport properties of the molecular junction with closed structure under a small bias voltage are mainly determined by the tail of the transmission peak contributed unusually by the perturbed lowest perturbed unoccupied molecular orbital. The calculated on-off ratio of currents between the closed and open configurations is about two orders of magnitude, which reproduces the essential features of the experimental measured results. Moreover, we find that the switching behavior within a wide bias voltage window is extremely robust to both substituting F or S for H or O and varying end anchoring atoms from S to Se and Te.

cond-mat.other