arXiv subjects

Lixin He

Publications and source records attributed to Lixin He.

At least 37 records · Page 2Linked to original sources

arXiv2025

Generalized Neumann's Principle as a Unified Framework for Fractional Quantum and Conventional Ferroelectricity

Monolayer In$_2$Se$3$ exhibits unexpected in-plane polarization, despite having $C_{3v}$ symmetry, a feature that was traditionally considered forbidden by symmetry. To explain this remarkable behavior, Ji et al. proposed the concept of fractional quantum ferroelectricity (FQFE), in which polarization occurs in fractional multiples of a quantum, and argued that this phenomenon violates {\it conventional} Neumann's principle. In this Letter, we introduce a generalized form of Neumann's principle and demonstrate that both FQFE and conventional ferroelectricity can be consistently described within this unified theoretical framework. We propose a method, based on the generalized Neumann's principle, for the systematic identification of FQFE materials. This approach is straightforward to apply and offers a clear conceptual understanding and deep physical insight for FQFE. Using this method, we determine all symmetry-allowed FQFE cases across the 32 crystallographic point groups. Since practical applications rely on the ability to control polarization, we further show that FQFE can be effectively switched via coupling with conventional polarization. Using HfZnN$_2$ as an illustrative example, we reveal the underlying mechanism of this coupling and outline a strategy to identify other materials with similar switching behavior.

cond-mat.mtrl-sci↗

arXiv2025

Clean few-cycle blue soliton self-compressed pulses generation in hollow-core fibers

Blue pulses with few-cycle temporal durations hold significant value in attosecond science and ultrafast spectroscopy. In this work, we combine efficient broadband frequency doubling, multiplate continuum (MPC) post-compression and blue soliton self-compression in hollow-core fibers (HCF), experimentally demonstrating HCF-based 4.4 fs clean blue soliton self-compressed pulse. Our scheme offers three-fold advantages: (1) prevention of excessive dispersion accumulation by gradually suppressing dispersion through multi-stage design; (2) enhanced overall efficiency for self-compression-based ultrashort blue pulse generation; and (3) elimination of dispersion compensation components for the final spectral broadening stage compared to post-compression schemes. This work extends HCF-based self-compression soliton to the blue spectral region and paves the way for generating energetic ultrashort blue pulses.

physics.optics↗

arXiv2025

Unveiling unique ultrafast nonlinearities in liquid-phase high-order harmonic generation

High-order harmonic generation (HHG) provides a powerful optical tool for probing ultrafast dynamics on the attosecond timescale. While its mechanisms in gases and solids are well-established, understanding nonlinear optical responses in liquids remains challenging. The absence of long-range order in liquids questions the applicability of the existing HHG models developed in other media. Through combined experimental and theoretical investigations, we identify unique characters of liquid-phase HHG -- spectral redshift and broadening, which are fundamentally distinct from both the gaseous and solid-state counterparts. Quantitative measurements and simulations of HHG in liquids illustrate a near linear dependence of harmonic redshift and broadening on the laser intensity, with the nonlinear response of water exceeding that of ethanol. The simulations reveal that these features arise from delocalized electronic states with energy loss in multiple scatterings and transient Stark shift during their transitions in laser fields. Meanwhile, we find that liquid polarity or hydrogen bond exerts decisive control over the transition dipole momentum distributions of delocalized states. Our findings establish a nonlinear spectral method for probing the internal network in liquids, paving the way for studying its role in chemical and biological processes.

physics.optics↗

arXiv2025

Electric-field independent spin-orbit coupling gap in hBN-encapsulated bilayer graphene

The weak spin-orbit coupling (SOC) in bilayer graphene (BLG) is essential for encoding spin qubits while bringing technical challenges for extracting the opened small SOC gap Δ_SO in experiments. Moreover, in addition to the intrinsic Kane-Mele term, extrinsic mechanisms also contribute to SOC in BLG, especially under experimental conditions including encapsulation of BLG with hexagonal boron nitride (hBN) and applying an external out-of-plane electric displacement field D. Although measurements of Δ_SO in hBN-encapsulated BLG have been reported, the relatively large experimental variations and existing experimental controversy make it difficult to fully understand the physical origin of Δ_SO. Here, we report a combined experimental and theoretical study on Δ_SO in hBN-encapsulated BLG. We use an averaging method to extract Δ_SO in gate-defined single quantum dot devices. Under D fields as large as 0.57-0.90 V/nm, Δ_SO=53.4-61.8 μeV is obtained from two devices. Benchmarked with values reported at lower D field regime, our results support a D field-independent Δ_SO. This behavior is confirmed by our first-principle calculations, based on which Δ_SO is found to be independent of D field, regardless of different hBN/BLG/hBN stacking configurations. Our calculations also suggest a weak proximity effect from hBN, indicating that SOC in hBN-encapsulated BLG is dominated by the intrinsic Kane-Mele mechanism. Our results offer insightful understandings of SOC in BLG, which benefit SOC engineering and spin manipulations in BLG.

cond-mat.mes-hall↗

arXiv2025

Exploring the Finite-Temperature Behavior of Rydberg Atom Arrays: A Tensor Network Approach

Rydberg atom arrays have emerged as a powerful platform for experimental research and a challenging subject for theoretical investigation in quantum science. In this study, we investigate the finite-temperature properties of two-dimensional square-lattice Rydberg atom arrays using the projected entangled pair states (PEPS) method. By analyzing the thermal behavior of systems in the checkerboard and striated phases, we extract critical exponents and identify phase transition characteristics. Our results confirm that the checkerboard phase transition belongs to the 2D Ising universality class, while the striated phase exhibits critical exponents that deviate from known universality classes, possibly due to finite-size effects. These findings provide theoretical insights into the thermal stability of quantum phases in Rydberg atom arrays and offer valuable guidance for future experimental efforts.

cond-mat.quant-gas↗

arXiv2025

TraceGrad: a Framework Learning Expressive SO(3)-equivariant Non-linear Representations for Electronic-Structure Hamiltonian Prediction

We propose a framework to combine strong non-linear expressiveness with strict SO(3)-equivariance in prediction of the electronic-structure Hamiltonian, by exploring the mathematical relationships between SO(3)-invariant and SO(3)-equivariant quantities and their representations. The proposed framework, called TraceGrad, first constructs theoretical SO(3)-invariant trace quantities derived from the Hamiltonian targets, and use these invariant quantities as supervisory labels to guide the learning of high-quality SO(3)-invariant features. Given that SO(3)-invariance is preserved under non-linear operations, the learning of invariant features can extensively utilize non-linear mappings, thereby fully capturing the non-linear patterns inherent in physical systems. Building on this, we propose a gradient-based mechanism to induce SO(3)-equivariant encodings of various degrees from the learned SO(3)-invariant features. This mechanism can incorporate powerful non-linear expressive capabilities into SO(3)-equivariant features with consistency of physical dimensions to the regression targets, while theoretically preserving equivariant properties, establishing a strong foundation for predicting Hamiltonian. Our method achieves state-of-the-art performance in prediction accuracy across eight challenging benchmark databases on Hamiltonian prediction. Experimental results demonstrate that this approach not only improves the accuracy of Hamiltonian prediction but also significantly enhances the prediction for downstream physical quantities, and also markedly improves the acceleration performance for the traditional Density Functional Theory algorithms.

cs.LG↗

arXiv2025

"Molecular waveplate" for the control of ultrashort pulses carrying orbital angular momentum

Ultrashort laser pulses carrying orbital angular momentum (OAM) have become essential tools in Atomic, Molecular, and Optical (AMO) studies, particularly for investigating strong-field light-matter interactions. However, controlling and generating ultrashort vortex pulses presents significant challenges, since their broad spectral content complicates manipulation with conventional optical elements, while the high peak power inherent in short-duration pulses risks damaging optical components. Here, we introduce a novel method for generating and controlling broadband ultrashort vortex beams by exploiting the non-adiabatic alignment of linear gas-phase molecules induced by vector beams. The interaction between the vector beam and the gas-phase molecules results in spatially varying polarizability, imparting a phase modulation to a probe laser. This process effectively creates a tunable ``molecular waveplate'' that adapts naturally to a broad spectral range. By leveraging this approach, we can generate ultrashort vortex pulses across a wide range of wavelengths. Under optimized gas pressure and interaction length conditions, this method allows for highly efficient conversion of circularly polarized light into the desired OAM pulse, thus enabling the generation of few-cycle, high-intensity vortex beams. This molecular waveplate, which overcomes the limitations imposed by conventional optical elements, opens up new possibilities for exploring strong-field physics, ultrafast science, and other applications that require high-intensity vortex beams.

physics.optics↗

arXiv2025

Hybrid Gauge Approach for Accurate Real-Time TDDFT Simulations with Numerical Atomic Orbitals

Ultrafast real-time dynamics are critical for understanding a broad range of physical processes. Real-time time-dependent density functional theory (rt-TDDFT) has emerged as a powerful computational tool for simulating these dynamics, offering insight into untrafast processes and light-matter interactions. In periodic systems, the velocity gauge is essential because it preserves the system's periodicity under an external electric field. Numerical atomic orbitals (NAOs) are widely employed in rt-TDDFT codes due to their efficiency and localized nature. However, directly applying the velocity gauge within the NAO basis set neglects the position-dependent phase variations within atomic orbitals induced by the vector potential, leading to significant computational errors-particularly in current calculations. To resolve this issue, we develop a hybrid gauge that incorporates both the electric field and the vector potential, preserving the essential phase information in atomic orbitals and thereby eliminating these errors. Our benchmark results demonstrate that the hybrid gauge fully resolves the issues encountered with the velocity gauge in NAO-based calculations, providing accurate and reliable results. This algorithm offers a robust framework for future studies on ultrafast dynamics in periodic systems using NAO bases.

cond-mat.mtrl-sci↗

arXiv2024

Spin density wave in the bilayered nickelate La$_3$Ni$_2$O$_{7-δ}$ at ambient pressure

The recent discovery of high-temperature superconductivity in high-pressurized La$_3$Ni$_2$O$_{7-δ}$ has garnered significant attention. Using density functional theory, we investigate the magnetic properties of La$_3$Ni$_2$O$_{7-δ}$ at ambient pressure. Our calculations suggest that with $δ=0$, the double spin stripe phase is favored as the magnetic ground state. Oxygen vacancies may effectively turn nearest Ni spins into \textit{charge} sites. Consequently, with moderate $δ$ values, our theoretical magnetic ground state exhibits characteristics of both double spin stripe and spin-charge stripe configurations, providing a natural explanation to reconcile the seemingly contradictory experimental findings that suggest both the configurations as candidates for the spin-density-wave phase. With higher $δ$ values, we anticipate the ground state to become a spin-glass-like noncollinear magnetic phase with only short-range order. The oxygen vacancies are expected to significantly impact the magnetic excitations and the transition temperatures $T_{SDW}$. Notably, the magnetic ordering also induces concomitant charge ordering and orbital ordering, driven by spin-lattice coupling under the low symmetry magnetic order. We further offer a plausible explanation for the experimental observations that the measured $T_{SDW}$ appears insensitive to the variation of samples and the lack of direct evidence for long-range magnetic ordering.

cond-mat.mtrl-sci↗

arXiv2024

Efficient hybrid-functional-based force and stress calculations for periodic systems with thousands of atoms

We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for molecular and periodic systems, is formulated within the framework of numerical atomic orbital (NAO) basis sets and takes advantage of the localized resolution-of-identity (LRI) technique for treating the two-electron Coulomb repulsion integrals. The linear-scaling behavior is realized by fully exploiting the sparsity of the expansion coefficients resulting from the strict locality of the NAOs and the LRI ansatz. Our implementation is massively parallel, and enables efficient structural relaxation based on hybrid density functionals for bulk materials containing thousands of atoms. In this work, we will present a detailed description of our algorithm and benchmark the performance of our implementation using illustrating examples. By optimizing the structures of the pristine and doped halide perovskite material CsSnI$_3$ with different functionals, we find that in the presence of lattice strain, hybrid functionals provide a more accurate description of the stereochemical expression of the lone pair.

physics.comp-ph↗

arXiv2024

GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package

With the fast developments of high-performance computing, first-principles methods based on quantum mechanics play a significant role in materials research, serving as fundamental tools for predicting and analyzing various properties of materials. However, the inherent complexity and substantial computational demands of first-principles algorithms, such as density functional theory, limit their use in larger systems. The rapid development of heterogeneous computing, particularly General-Purpose Graphics Processing Units (GPGPUs), has heralded new prospects for enhancing the performance and cost-effectiveness of first-principles algorithms. We utilize GPGPUs to accelerate the electronic structure algorithms in Atomic-orbital Based Ab-initio Computation at USTC (ABACUS), a first-principles computational package based on the linear combination of atomic orbitals (LCAO) basis set. We design algorithms on GPGPU to efficiently construct and diagonalize the Hamiltonian of a given system, including the related force and stress calculations. The effectiveness of this computational acceleration has been demonstrated through calculations on twisted bilayer graphene with the system size up to 10,444 atoms.

cond-mat.mtrl-sci↗

arXiv2024

Scalable tensor network algorithm for thermal quantum many-body systems in two dimension

Simulating strongly-correlated quantum many-body systems at finite temperatures is a significant challenge in computational physics. In this work, we present a scalable finite-temperature tensor network algorithm for two-dimensional quantum many-body systems. We employ the (fermionic) projected entangled pair state (PEPS) to represent the vectorization of the quantum thermal state and utilize a stochastic reconfiguration method to cool down the quantum states from infinite temperature. We validate our method by benchmarking it against the 2D antiferromagnetic Heisenberg model, the $J_1$-$J_2$ model, and the Fermi-Hubbard model, comparing physical properties such as internal energy, specific heat, and magnetic susceptibility with results obtained from stochastic series expansion (SSE), exact diagonalization, and determinant quantum Monte Carlo (DQMC).

cond-mat.str-el↗

arXiv2024

LibRPA: A Software Package for Low-scaling First-principles Calculations of Random Phase Approximation Electron Correlation Energy Based on Numerical Atomic Orbitals

LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity (LRI) technique, LibRPA achieves $O(N^2)$ or better scaling behavior, making it suitable for large-scale calculation of periodic systems. Implemented in C++ and Python with MPI/OpenMP parallelism, LibRPA integrates seamlessly with NAO-based density functional theory (DFT) packages through flexible file-based and API-based interfaces. In this work, we present the theoretical framework, algorithm, software architecture, and installation and usage guide of LibRPA. Performance benchmarks, including the parallel efficiency with respect to the computational resources and the adsorption energy calculations for H$_2$O molecules on graphene, demonstrate its nearly ideal scalability and numerical reliability. LibRPA offers a useful tool for RPA-based calculations for large-scale extended systems.

cond-mat.mtrl-sci↗

arXiv2024

Beyond Boundaries: efficient Projected Entangled Pair States methods for periodic quantum systems

Projected Entangled Pair States (PEPS) are recognized as a potent tool for exploring two-dimensional quantum many-body systems. However, a significant challenge emerges when applying conventional PEPS methodologies to systems with periodic boundary conditions (PBC), attributed to the prohibitive computational scaling with the bond dimension. This has notably restricted the study of systems with complex boundary conditions. To address this challenge, we have developed a strategy that involves the superposition of PEPS with open boundary conditions (OBC) to treat systems with PBC. This approach significantly reduces the computational complexity of such systems while maintaining their translational invariance and the PBC. We benchmark this method against the Heisenberg model and the $J_1$-$J_2$ model, demonstrating its capability to yield highly accurate results at low computational costs, even for large system sizes. The techniques are adaptable to other boundary conditions, including cylindrical and twisted boundary conditions, and therefore significantly expands the application scope of the PEPS approach, shining new light on numerous applications.

cond-mat.str-el↗

arXiv2024

Towards Harmonization of SO(3)-Equivariance and Expressiveness: a Hybrid Deep Learning Framework for Electronic-Structure Hamiltonian Prediction

Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the non-linear expressive capability of networks remains unsolved. To navigate the harmonization between equivariance and expressiveness, we propose a deep learning method synergizing two distinct categories of neural mechanisms as a two-stage encoding and regression framework. The first stage corresponds to group theory-based neural mechanisms with inherent SO(3)-equivariant properties prior to the parameter learning process, while the second stage is characterized by a non-linear 3D graph Transformer network we propose, featuring high capability on non-linear expressiveness. The novel combination lies in the point that, the first stage predicts baseline Hamiltonians with abundant SO(3)-equivariant features extracted, assisting the second stage in empirical learning of equivariance; and in turn, the second stage refines the first stage's output as a fine-grained prediction of Hamiltonians using powerful non-linear neural mappings, compensating for the intrinsic weakness on non-linear expressiveness capability of mechanisms in the first stage. Our method enables precise, generalizable predictions while capturing SO(3)-equivariance under rotational transformations, and achieves state-of-the-art performance in Hamiltonian prediction on six benchmark databases.

physics.comp-ph↗

arXiv2023

Tuning of Berry Curvature Dipole in TaAs slabs: An effective Route to Enhance Nonlinear Hall Response

In materials without inversion symmetry, Berry curvature dipole (BCD) arises from the uneven distribution of Berry curvature in momentum space. This leads to nonlinear anomalous Hall effects even in systems with preserved time-reversal symmetry. A key goal is to engineer systems with prominent BCD near the Fermi level. Notably, TaAs, a type-I Weyl semimetal, exhibits substantial Berry curvature but a small BCD around the Fermi level. In this study, we employed first-principles methods to comprehensively investigate the BCD in TaAs. Our findings reveal significant cancellation effects not only within individual Weyl points but crucially, among distinct Weyl point pairs in bulk TaAs. We propose a strategic approach to enhance the BCD in TaAs by employing a layer-stacking technique. This greatly amplifies the BCD compared to the bulk material. By tuning the number of slab layers, we can selectively target specific Weyl point pairs near the Fermi level, while quantum confinement effects suppress contributions from other pairs, mitigating cancellation effects. Especially, the BCD of an 8-layer TaAs slab surpasses the bulk value near the Fermi level by orders of magnitude.

cond-mat.mtrl-sci↗

arXiv2023

Efficient spectral broadening and few-cycle pulse generation with multiple thin water films

High-energy, few-cycle laser pulses are essential for numerous applications in the fields of ultrafast optics and strong-field physics, due to their ultrafast temporal resolution and high peak intensity. In this work, different from the traditional hollow-core fibers and multiple thin solid plates, we represent the first demonstration of the octave-spanning supercontinuum broadening by utilizing multiple ultrathin liquid films (MTLFs) as the nonlinear media. The continuum covers a range from 380 to 1050 nm, corresponding to a Fourier transform limit pulse width of 2.5 fs, when 35 fs Ti:sapphire laser pulse is applied on the MTLFs. The output pulses are compressed to 3.9 fs by employing chirped mirrors. Furthermore, a continuous high-order harmonic spectrum up to the 33rd order is realized by subjecting the compressed laser pulses to interact with Kr gas. The utilization of flowing water films eliminates permanent optical damage and enables wider and stronger spectrum broadening. Therefore, this MTLFs scheme provides new solutions for the generation of highly efficient femtosecond supercontinuum and nonlinear pulse compression, with potential applications in the fields of strong-field physics and attosecond science.

physics.optics↗

arXiv2023

Sub-quadratic scaling real-space random-phase approximation correlation energy calculations for periodic systems with numerical atomic orbitals

The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived properties of real materials. Its widespread use to large-size, complex materials is however impeded by the significantly increased computational cost, compared to lower-rung functionals. The standard implementation exhibits an $\mathcal{O}(N^4)$-scaling behavior with respect to system size $N$. In this work, we develop a low-scaling RPA algorithm for periodic systems, based on the numerical atomic orbital (NAO) basis-set framework and a localized variant of the resolution of identity (RI) approximation. The rate-determining step for RPA calculations -- the evaluation of non-interacting response function matrix, is reduced from $\mathcal{O}(N^4)$ to $\mathcal{O}(N^2)$ by just exploiting the sparsity of the RI expansion coefficients, resultant from localized RI (LRI) scheme and the strict locality of NAOs. The computational cost of this step can be further reduced to linear scaling if the decay behavior of the Green's function in real space can be further taken into account. Benchmark calculations against existing $\textbf k$-space based implementation confirms the validity and high numerical precision of the present algorithm and implementation. The new RPA algorithm allows us to readily handle three-dimensional, closely-packed solid state materials with over 1000 atoms. The algorithm and numerical techniques developed in this work also have implications for developing low-scaling algorithms for other correlated methods to be applicable to large-scale extended materials.

physics.comp-ph↗