相关论文: Linking quantum mechanical features to structural …

Machine learning has the potential to aid our understanding of phase structures in lattice quantum field theories through the statistical analysis of Monte Carlo samples. Available algorithms, in particular those based on deep learning,…

In order to explore the driving mechanism of the concomitant metal-insulator and structural transitions in quasi-one-dimensional hollandite K$_{2}$Cr$_{8}$O$_{16}$, electronic structures and phonon properties are investigated by employing…

Motivated by recent progress in understanding the interplay between lattice and electronic topological phases, we consider quantum-melting transitions of {\it weak} quantum liquid crystals, a crystal and a nematic phase, in which electrons…

We introduce a general and accurate method for determining lattice phase shifts and mixing angles, which is applicable to arbitrary, non-cubic lattices. Our method combines angular momentum projection, spherical wall boundaries and an…

In this talk I present the complete 1-loop perturbative computation of the renormalization constants and mixing coefficients of quark and gluon lattice operators of rank two and three whose hadronic elements enter in the determination of…

The detection of phase transitions is a fundamental challenge in condensed matter physics, traditionally addressed through analytical methods and direct numerical simulations. In recent years, machine learning techniques have emerged as…

Lattice modes are intrinsic to the periodic structures and their occurrence can be easily tuned and controlled by changing the lattice constant of the structural array. Previous studies have revealed excitation of sharp absorption…

Lattice relaxation profoundly reshapes electronic structures in twisted materials. Prevailing treatments, however, typically rely on large-scale density functional theory (DFT), which is computationally costly and mechanistically opaque.…

We perform systematic density functional theory (DFT) calculations to assess the performance of various exchange-correlation potentials $V_{xc}$ in describing the chalcogenide GaM$_4$Q$_8$ lacunar spinels (M=Mo, V, Nb, Ta; Q=S, Se). We…

Phase transitions are ubiquitous, appearing at every length scale from atoms to galaxies. In condensed matter, ultrafast laser pulses drive materials to highly non-equilibrium conditions allowing transitions to new phases of matter not…

We discuss the local and nonlocal dissipation effects on the existence of the global phase coherence transitions in two dimensional Josephson-coupled junctions. The quantum phase transitions are also examined for various lattice geometries:…

We propose a quantum-mechanical dimensionless metric, the local$-$lattice distortion (LLD), as a reliable predictor of ductility in refractory multi-principal-element alloys (RMPEAs). The LLD metric is based on electronegativity differences…

We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…

Architected metamaterials such as foams and lattices exhibit a wide range of properties governed by microstructural instabilities and emerging phase transformations. Their macroscopic response--including energy dissipation during impact,…

We consider 2D gas of spinless fermions with the Coulomb and the short range interactions on a square lattice at T=0. Using exact diagonalization technique we study finite clusters up to 16 particles at filling factors $\nu=1/2$ and 1/6. By…

We investigate quantum quenches and the Loschmidt echo in the two dimensional, three band $\alpha-T_3$ model, a close descendant of the dice lattice. By adding a chemical potential to the central site, the integral of the Berry curvature of…

Fast prediction of the synthesizability conditions of materials remains challenging, even assuming synthesis under thermodynamic equilibrium. Approaches solely based on convex stability hulls neglect finite-temperature effects, while…

We report recent analytical progress in the quest for spin models realising exotic phases. We focus on the question of `reverse-engineering' a local, SU(2) invariant S=1/2 Hamiltonian to exhibit phases predicted on the basis of effective…

We study the ground-state phase diagram of a Bose-Fermi mixture loaded in a one-dimensional optical lattice by computing the ground-state fidelity and quantum entanglement. We find that the fidelity is able to signal quantum phase…

The Ruddlesden-Popper ($A_{n+1}B_{n}\text{O}_{3n+1}$) compounds are a highly tunable class of materials whose functional properties can be dramatically impacted by their structural phase $n$. The negligible energetic differences associated…