arXiv subjects

Qi-Jun Ye

Publications and source records attributed to Qi-Jun Ye.

11 recordsLinked to original sources

arXiv2026

Field-selective criticality in 2D melting revealed by multi-field Lee-Yang zeros

How a two-dimensional solid melts remains unsettled after 60 years of study, as theory, model systems, simulations, and atomic-resolution experiments continue to suggest conflicting scenarios. The same transition can appear continuous or abrupt depending on how it is observed, where this ambiguity is especially acute in confined water. Here we study bilayer water under nanoconfinement and ask not only where its phase boundaries lie, but how the system responds to the two fields that drive them: temperature and lateral pressure. Using Lee-Yang zeros together with enhanced sampling, we find that some phase boundaries are field-selective: the two responses can differ either in continuity itself, or in how strongly they are rounded in finite systems. This distinction changes the two-step melting picture. The solid--hexatic transition is field-selective first-order, with the density channel remaining unusually rounded, whereas the hexatic--liquid transition becomes a conventional first-order transition once larger cells reveal a hidden bimodal enthalpy distribution. This framework organizes the apparent disagreement among confined-water simulations, hard-disk models and AgI experiments by identifying which thermodynamic channel each probe sees.

cond-mat.soft↗

arXiv2026

Tracking metastable phases by complex Lee-Yang zeros

Metastable phases (MPs) are energetically unfavorable states typically suppressed in equilibrium phase diagrams. Rather than remaining ''hidden'', we show that they exist in the complex plane of thermal fields, as regions delineated by Lee-Yang zeros (LYZs). We demonstrate this numerically in a toy model with a tunable density of states featuring three Gaussian peaks and in a more realistic periodically driven system. In both cases, as artificial parameters or drive amplitudes increase, the LYZs bounding the MP approach the real axis and split into separated branches, signaling the emergence and stabilization of the MP within the enlarged gap between two adjacent stable phases. In the driven system, the imaginary part of LYZs correlates with drive strength, linking Lee-Yang theory to terahertz matter manipulation. These findings provide a scheme to describe MPs in phase diagram analysis. By viewing periodic drives as complex thermal fields, it also offers a new perspective for understanding and engineering non-equilibrium collective states.

cond-mat.stat-mech↗

arXiv2026

Fermion sign problem and the structure of Lee-Yang zeros. II. Finite temperature results for a model system without interactions

Beyond the analysis of the Lee-Yang (LY) zero of $ξ$ at $0$ K presented by our previous work [He et. al. Phys. Rev. E 113, 24115 (2026)], it is important but intricate to understand how these zeros evolve with temperature ($T$). Here, we use an analytically solvable noninteracting one-dimensional particle-on-a-ring model to address this. We determine the trajectories of these zeros and analyze how their evolution with $T$ reshapes the analytic structure of the partition function. In particular, the zero originating from $ξ=-1$ at $T=0$ remains close to $-1$ at low $T$, where it governs the sign factor and strongly constrains continuation along the real $ξ$ axis. This explains why both direct extrapolation and implicit schemes such as contour-based fitting can fail in the low-$T$ regime, even at high fitting order, while becoming reasonable again once the relevant zeros move away at higher $T$s. Furthermore, based on the polynomial structure of the partition function, we propose a new fitting strategy for low-$T$ fermionic properties. The key is to first obtain reliable high-$T$ fermionic properties by continuing sign-problem-free data in $ξ\in[0,1]$ to $ξ=-1$, and then extend this information toward lower $T$ through $T$-fitting of the $ξ$-independent remainder $ϕ(β)=Z_{\text{F}}$. These results provide a solvable benchmark for diagnosing the validity of analytic continuation and suggest a possible route toward treating more realistic interacting fermionic systems.

cond-mat.stat-mech↗

arXiv2025

Revisiting the Fermion Sign Problem from the Structure of Lee-Yang Zeros. I. The Form of Partition Function for Indistinguishable Particles and Its Zeros at 0~K

To simulate indistinguishable particles, recent studies of path-integral molecular dynamics formulated their partition function $Z$ as a recurrence relation involving a variable $ξ$, with $ξ=1$(-1) for bosons (fermions). Inspired by Lee-Yang phase transition theory, we extend $ξ$ into the complex plane and reformulate $Z$ as a polynomial in $ξ$. By analyzing the distribution of the partition function zeros, we gain insights into the analytical properties of indistinguishable particles, particularly regarding the fermion sign problem (FSP). We found that at 0~K, the partition function zeros for $N$-particles are located at $ξ=-1$, $-1/2$, $-1/3$, $\cdots$, $-1/(N-1)$. This distribution disrupts the analytic continuation of thermodynamic quantities, expressed as functions of $ξ$ and typically performed along $ξ=1\to-1$, whenever the paths intersect these zeros. Moreover, we highlight the zero at $ξ= -1$, which induces an extra term in the free energy of the fermionic systems compared to ones at other $ξ=e^{iθ}$ values. If a path connects this zero to a bosonic system with identical potential energies, it brings a transition resembling a phase transition. These findings provide a fresh perspective on the successes and challenges of emerging FSP studies based on analytic continuation techniques.

cond-mat.stat-mech↗

arXiv2025

Classification and enumeration of solid-solid phase transition mechanisms

Crystal-structure match (CSM), the atom-to-atom correspondence between two crystalline phases, is used extensively to describe solid-solid phase transition (SSPT) mechanisms. However, existing computational methods cannot account for all possible CSMs. Here, we propose a formalism to classify all CSMs into a tree structure, which is independent of the choices of unit cell and supercell. We rigorously proved that only a finite number of noncongruent CSMs are of practical interest. By representing CSMs as integer matrices, we introduce the crystmatch method to exhaustively enumerate them, which uncontroversially solves the CSM optimization problem under any geometric criterion. For most SSPTs, crystmatch can reproduce all known deformation mechanisms and CSMs within 10 CPU minutes, while also revealing thousands of new candidates. The resulting database can be further used for comparing experimental phenomena, high-throughput energy barrier calculations, or machine learning.

cond-mat.mtrl-sci↗

arXiv2025

Quantum disorder induced by nuclear tunneling in lattice

Lattice degrees of freedom (DoFs) may induce quantum disorder (QD) when nuclear tunneling outvies long-range order, but conventional phonon theory is incapable of describing such QD phases. Here we develop a method based on path-integral molecular dynamics to solve this problem. Its accuracy is verified in a double-well chain model and it is applied to a real material from first principles. A quantum order-disorder-order phase transition sequence is demonstrated when varying the strength of quantum fluctuations using the lattice constants as the tuning factor. Combining the excitation spectra and Rényi entanglement entropy, we pinpoint the QD region. This picture may be general in lattice systems having soft phonon modes, not limited to quantum paraelectricity, in which novel entangled lattice motion and its coupling with other DoFs can be expected.

cond-mat.other↗

arXiv2024

Crystal-Structure Matches in Solid-Solid Phase Transitions

The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully exploits the translational and rotational symmetries and is independent of the choice of supercells. This is enabled by the use of the Hermite normal form, an analog of reduced echelon form for integer matrices. With its help, exhausting all CSMs is made possible, which goes beyond the conventional optimization schemes. In an example study of the martensitic transformation of steel, our enumeration algorithm finds many candidate CSMs with lower strains than known mechanisms. Two long-sought CSMs accounting for the most commonly observed Kurdjumov-Sachs orientation relationship and the Nishiyama-Wassermann orientation relationship are unveiled. Given the comprehensiveness and efficiency, our enumeration scheme provide a promising strategy for solid-solid phase transition mechanism research.

cond-mat.mtrl-sci↗

arXiv2023

Complex phase diagram and supercritical matter

The supercritical region is often described as uniform with no definite transitions. The distinct behaviors of the matter therein (as liquid-like and gas-like), however, suggest ``supercritical boundaries". Here, we provide a mathematical description of these phenomena by revisiting the Lee-Yang (LY) theory and introducing a complex phase diagram, i.e. a 4-D one with complex $T$ and $p$. While the traditional 2-D phase diagram with real $T$ and $p$ values (the physical plane) lacks LY zeros beyond the critical point, preventing the occurrence of criticality, the off-plane zeros in this 4-D scenario possess critical anomalies in various physical properties. For example, when the isobaric heat capacity $C_p$, which is a response function of the system to $T$, is used to separate the supercritical region, this 4D complex phase diagram can be visualized by reducing to a 3D one with complex $T$ and real $p$. Then, we find that the supercritical boundary defined by $C_p$ shows perfect correspondence with the projection of the edges of the LY zeros with complex $T$ in this 3D phase diagram on the physical plane, whilst in conventional LY theory these off-plane zeros are neglected. The same relation applies to the isothermal compression coefficient $K_T$ (or $κ_T$) which is a response function of the system to $p$, where complex $p$ should be used. This correlation between the Widom line and the edges of LY zeros is demonstrated in three systems, i.e., van der Waals model, 2D Ising model and water, which unambiguously reveals the incipient phase transition nature of the supercritical matter. With this extension of the LY theory and the associated new findings, a unified picture of phase and phase transition valid for both the phase transition and supercritical regions is provided, which should apply to the complex phase diagram of other thermodynamic state functions.

cond-mat.stat-mech↗

arXiv2022

Dynamic phase transition theory

Thermodynamic conventions suffer from describing dynamical distinctions, especially when the structural and energetic changes induced by localized rare events are insignificant. By using the ensemble theory in the trajectory space, we present a statistical approach to address this problem.Rather than spatial particle-particle interaction which dominates thermodynamics, the temporal correlation of events dominates the dynamics. The zeros of dynamic partition function mark phase transitions in the space-time, i.e. dynamic phase transition (DPT), as Yang and Lee formulate traditional phase transitions, and hence determine dynamic phases on both sides of the zeros. Analogous to the role of temperature (pressure) as thermal (mechanical) potential, we interpret the controlling variable of DPT, i.e. dynamic field, as the dynamical potential. These findings offer possibility towards a unified picture of phase and phase transition.

cond-mat.stat-mech↗

arXiv2020

The dynamic nature of high pressure ice VII

Starting from Shannon's definition of dynamic entropy, we proposed a simple theory to describe the transition between different rare event related dynamic states in condensed matters, and used it to investigate high pressure ice VII. Instead of the thermodynamic intensive quantities such as the temperature and pressure, a dynamic intensive quantity named dynamic field is taken as the controlling variable for the transition. Based on the dynamic entropy versus dynamic field curve, two dynamic states corresponding to ice VII and dynamic ice VII were discriminated rigorously in a pure dynamic view. Their microscopic differences were assigned to the dynamic patterns of proton transfer. This study puts a similar dynamical theory used in earlier studies of glass models on a simple and more fundamental basis, which could be applied to describe the dynamic states of realistic and more condensed matter systems.

cond-mat.mtrl-sci↗

arXiv2018

A ferroelectric problem beyond the conventional scaling law

Ferroelectric (FE) size effects against the scaling law were reported recently in ultrathin group-IV monochalcogenides, and extrinsic effects (e.g. defects and lattice strains) were often resorted to. Via first-principles based finite-temperature ($T$) simulations, we reveal that these abnormalities are intrinsic to their unusual symmetry breaking from bulk to thin film. Changes of the electronic structures result in different order parameters characterizing the FE phase transition in bulk and in thin films, and invalidation of the scaling law. Beyond the scaling law $T_{\text{c}}$ limit, this mechanism can help predicting materials promising for room-$T$ ultrathin FE devices of broad interest.

cond-mat.mtrl-sci↗