For electronic structure calculations of periodic extended systems based on many-body wave functions, we investigate the utility of a similarity transformation of the Hamiltonian in the thermodynamic limit, followed by a treatment of the resulting transcorrelated Hamiltonian within a supercell approximation. Using a correlation factor fulfilling the long-range asymptotic condition of the uniform electron gas, the effective potential of the transcorrelated Hamiltonian decays much faster than the original Coulomb potential. This is found to significantly speed up the convergence of the supercell energies towards the thermodynamic limit.

Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy levels at interfaces. We introduce lrLOSC to correct delocalization error in materials over a wide range of band gaps. We predict 11 materials' fundamental gaps to within $0.22\mathrm{eV}$ while offering a nonzero total energy correction; molecular properties are improved with a parallel implementation of the same theory [J. Yu et al., J. Phys. Chem. Lett. 16, 2492 (2025)]. lrLOSC is an essential step toward modeling molecules, materials, and their interfaces within the same DFT framework.

We investigate the physical properties and lattice relaxation of important photoexcited states in a charge-transfer-type metal-organic framework ${\left({\mathrm{NPr}}_4\right)}_2{[\mathrm{Fe}}_2{\left({\mathrm{Cl}}_2\mathrm{An}\right)}_3]$. We construct the one-dimensional spinless fermion model for the material and numerically calculate the photoexcited states and the lattice-relaxed states from them. The ground state is a charge-ordered (CO) state with a uniform lattice. The dominant peak in the light absorption spectrum corresponds to an optically allowed bond order wave (BOW) state with charge disproportionation (CD). This Franck-Condon BOW state forms as a linear combination of two degenerate inversion-symmetry-broken BOW states, which have different phases of bond order alternation, combined with the CD, and the inversion symmetry is restored in the state. The Franck-Condon BOW state is strongly coupled to the lattice deformation of bond length alternation, and lattice relaxation can occur even in this rigid material. The lattice-relaxed state originating from the Franck-Condon state is a BOW state with CD, where inversion symmetry is broken due to bond length alternation, making it an electronic ferroelectric state. The largest peak in the induced light absorption spectrum from this lattice-relaxed BOW state results from excitation to another BOW state with CD, which has the opposite phase of bond order alternation. This state is also an electronic ferroelectric, with its polarization opposite to that of the lattice-relaxed BOW state from the Franck-Condon state. This shows that polarization can be reversed instantly through resonant photoexcitation from the lattice-relaxed state.

In this work, we investigate many-body phase transitions in a one-dimensional anisotropic XY model subject to a complex-valued transverse field. Within the biorthogonal framework, we calculate the ground-state correlation functions and entanglement entropy, confirming that their scaling behavior remains identical to that in the Hermitian XY model. The preservation of Hermitian phase transition features in the non-Hermitian setting is rooted in the persistence and emergence of symmetries and their breaking. Specifically, the ferromagnetic (FM) phase arises from the breaking of a $Z_2$ symmetry, while the Luttinger liquid (LL) phase is enabled by the emergence of a $\text{U}\left(1\right)$ symmetry together with the degeneracy of the real part of the energy spectrum. The nontrivial topology of the LL phase is characterized by the winding number around the exceptional point (EP). Given that non-Hermitian systems are inherently open, our findings suggest a new avenue for exploring universal critical phenomena associated with conventional quantum phase transitions, which are typically vulnerable to decoherence and environmental disruption in conventional open quantum systems.

Using artificial dissipation to tame entanglement growth, we chart the emergence of diffusion in a generic interacting lattice model for varying U(1) charge densities. We follow the crossover from ballistic to diffusive transport above a scale set by the scattering length, finding the intuitive result that the diffusion constant scales as $D\propto 1/\rho$ at low densities $\rho$. Our numerical approach generalizes the Dissipation-Assisted Operator Evolution algorithm: in the spirit of the Bogoliubov-Born-Green-Kirkwood-Yvon hierarchy, we effectively approximate nonlocal operators by their ensemble averages, rather than discarding them entirely. This greatly reduces the operator entanglement entropy, while still giving accurate predictions for diffusion constants across all density scales. We further construct a minimal model for the transport crossover, yielding charge correlation functions which agree well with our numerical data. Our results clarify the dominant contributions to hydrodynamic correlation functions of conserved densities, and serve as a guide for generalizations to low-temperature transport.

High-order harmonic generation (HHG) in solids provides a compact route to attosecond light sources, but its efficiency and tunability remain key challenges. Here, we investigate HHG from $\mathrm{Cu}\left(111\right)\text{/}n\text{−}\mathrm{ML}$ NaCl heterostructures and identify a previously unreported interfacial mechanism that simultaneously enhances the harmonic yield and extends the cutoff. Under fixed laser conditions, the cutoff increases nearly linearly with NaCl thickness, and this scaling remains robust against variations in driving-field parameters. The underlying physics arises from the confinement of Cu surface electrons within the screening length, their enhanced acceleration due to a reduced effective mass, and efficient transfer into NaCl bands during field-driven Bloch oscillations. Furthermore, we demonstrate that applying a bias voltage significantly amplifies the harmonic yield, enabling the synthesis of stronger attosecond pulses. The interplay between the Cu skin effect and the emergent periodicity of NaCl thus provides a controllable platform for engineering strong-field responses, offering opportunities for robust attosecond pulse generation and ultrafast photonic applications.

We present a first-principles study of the nonlinear optical properties of sliding ferroelectric bilayers based on ${\mathrm{MoSe}}_2$ and Janus MoSSe. Two Janus configurations are considered: (i) one bilayer where the two intralayer polarizations caused by Janus chemical asymmetry cancel each other out, yielding photocurrent spectra comparable to pristine ${\mathrm{MoSe}}_2$ bilayers; (ii) another bilayer where the intralayer polarizations add up, for which the photoresponses are strongly enhanced. Our results show that photocurrent generation in the polar Janus structures is predominantly governed by vertical chemical asymmetry, with limited dependence on the sliding direction. These findings highlight complementary design strategies: interlayer sliding enables sensitivity to external tuning, while the Janus intralayer polarization enhances photoresponses in the visible range. The interplay between composition and stacking therefore provides a versatile platform for tailoring light-matter interactions in two-dimensional ferroelectric materials.

The rapidly growing class of atomically thin and tunable van der Waals materials is intensely investigated both in the context of fundamental science and for new technologies. There is in this connection a widespread need for new ways to probe the electronic properties of these layered materials, since their two-dimensional (2D) character makes conventional probes less efficient. Here, we show how excitons trapped in a moiré lattice can be used as a spatially resolved optical probe for electron spin density correlations in such materials. The electrons in the material of interest virtually tunnel to the moiré lattice, where they scatter on the excitons, after which they tunnel back. This gives rise to an effective spin-dependent and spatially localized potential felt by the electrons, which in turn leads to energy shifts that can be measured spectroscopically in the exciton spectrum. Using second-order perturbation theory combined with a solution to the exciton-electron scattering problem, we show that the electrons mediate an interaction between two excitons resulting in an energy shift proportional to their two-point spin density-density correlation function evaluated at the exciton positions. We then discuss two specific applications of our setup. First, we show that quantum phase transitions between different in-plane antiferromagnetic orders in a 2D lattice give rise to large and measurable shifts in the exciton spectrum in the critical regions. Second, we analyze how different pairing symmetries of superconducting phases can be probed. This demonstrates that our scheme opens up new ways to probe electron spin density correlations, which is a key property of many quantum phases predicted to exist in the new 2D materials.

Subwavelength arrays of plasmonic nanoparticles allow us to control the behavior of light at the nanoscale. Here, we develop an eigenmode analysis, employing a coupled electromagnetic dipole formalism, which permits us to isolate the contribution to the far-field radiation of each array mode. Specifically, we calculate the far-field radiation patterns by bulk, edge, and corner out-of-plane eigenmodes in a finite 2D Su-Schrieffer-Heeger (SSH) array of plasmonic nanoparticles with out-of-plane dipolar resonances. The breaking of symmetries in multipartite unit cells is exploited to tailor the optical properties and far-field radiation of the resonant modes. We prove that the antisymmetric modes are darker and have higher Q factors than their symmetric counterparts. Also, the out-of-plane nature of the dipolar resonances imposes that all bulk $\mathrm{\Gamma }$ modes are dark, while corner and edge states need extra in-plane symmetries to cancel the far-field radiation; radiation patterns in turn become more complex and concentrated along the array plane with increasing array size.

We study diffusive magnetotransport in highly $p$-doped large-area twisted bilayer graphene in $1^{\circ }$, $7^{\circ }$, $9^{\circ }$, and ${20}^{\circ }$ samples. All samples exhibit weak localization, from which we extract the phase coherence length and intervalley scattering lengths, and from that determine that dephasing is caused by electron-electron scattering and intervalley scattering is caused by point defects. We observe signatures of universal conductance fluctuations in the $9^{\circ }$ sample, which has high mobility and is near the van Hove singularity. Further improvements in sample quality and applications to large-area moiré materials will open new avenues to observe quantum interference effects.

The precise on/off switching of the current channel via gate voltage in transistors constitutes the foundational principle of modern electronics. This paradigm of electric field control over charge carriers has not only revolutionized information processing technologies but has also inspired research frontiers in manipulating the intrinsic properties of materials through external fields. Here, we propose a physical mechanism based on electric field control of optical absorption and emission (OAE) switching, realizing gate-controlled OAE switching, and provide specific implementation schemes. We first demonstrate the theoretical maximum of the transition dipole moment (TDM) in a one-dimensional system and propose that one-dimensional topological insulators precisely satisfy this condition. More importantly, we find that under electric field modulation, the TDM of the system can be reduced from its theoretical maximum to near zero, thereby enabling gate-controlled switching of OAE. This mechanism is validated through first-principles calculations on polyacetylene quantum dots. Our findings establish a mechanism for the electric-field modulation of optical properties, thereby enabling OAE switching and opening avenues toward advanced electro-optic devices.

The behavior of the uranium mononitride (UN) crystal structure at nonambient conditions is disputed, with studies proposing various mutually exclusive distortions and transformations of the conventional face-centered-cubic structure at extreme temperatures and pressures. In this study, we investigated the UN lattice with diamond anvil cell x-ray diffraction experiments at pressures up to 92 GPa and with density functional theory calculations at temperatures up to 1000 K and pressures up to 90 GPa. We determined that while the UN structure is nearly cubic at ambient conditions, its lattice angle ($\alpha$) varies as a function of pressure and temperature, meaning its structure can be more precisely described as face-centered-rhombohedral with $\alpha \approx {90}^{\circ }$. Over the range of conditions we investigated, UN exhibits a single, isostructural phase transition at $\approx 35\mathrm{GPa}$, where $\alpha$ collapses to $\approx {86}^{\circ }$. Measurements and calculations agree that the compressibility of UN increases significantly beyond this transition, with the bulk modulus falling from $\approx 200\mathrm{GPa}$ in the low-pressure phase to $121\pm 3\mathrm{GPa}$ (according to calculations) or $58\pm 4\mathrm{GPa}$ (according to measurements) in the high-pressure phase. Our measurements also allowed us to constrain the bulk modulus of $\alpha \text{−}{\mathrm{U}}_2{\mathrm{N}}_3$ to $240\pm 10\mathrm{GPa}$.

The cubic ${\mathrm{Cu}}_3\mathrm{Au}$-type $X{\mathrm{Pt}}_3$ family ($X=\mathrm{V}$, Cr, and Mn) is a topological semimetal characterized by anticrossing gapped nodal lines near the Fermi level, which give rise to significant Berry curvatures and thus the to the anomalous Hall effect (AHE). Among the three members, ${\mathrm{CrPt}}_3$ has been experimentally verified to exhibit a large anomalous Hall conductivity (AHC), while its counterparts ${\mathrm{MnPt}}_3$ and ${\mathrm{VPt}}_3$ remain largely unexplored. Here, a series of ${\mathrm{MnPt}}_3$ thin films with varying thicknesses (20–70 nm) was epitaxially grown on the MgO substrates using magnetron sputtering and was systematically investigated by magnetization, electrical resistivity, and Hall resistivity measurements. ${\mathrm{MnPt}}_3$ films undergo a ferromagnetic transition at a Curie temperature $T_{\mathrm{C}}$, which increases as the film thickness increases, reaching $\sim 344$ K for the 70-nm-thick film. All the anomalous Hall transport properties of ${\mathrm{MnPt}}_3$ films, including the resistivity, conductivity, and angle, exhibit a strong correlation with their magnetic properties. The scaling analysis suggests that the intrinsic Berry-curvature mechanism dominates the observed AHE, while the extrinsic contributions are much smaller. The intrinsic AHC increases as the film thickness increases, while the extrinsic AHC is thickness independent. Such an enhanced intrinsic AHC in the ${\mathrm{MnPt}}_3$ films is most likely attributed to the strain effect, implying that it serves as an effective method to tune the electronic band topology in the $X{\mathrm{Pt}}_3$ topological semimetal.

Josephson parametric devices are widely used in superconducting quantum computing research but suffer from an inherent gain-bandwidth trade-off. This limitation is partly overcome by coupling the device to its input/output transmission line via a bandpass filter, leading to wider bandwidth at undiminished gain. Here we perform a nonperturbative circuit analysis in terms of dressed transmission-line modes for representative resonant coupling circuits, going beyond the weak-coupling treatment. The strong frequency dependence of the resulting coupling coefficients implies that the Markov approximation commonly employed in cQED analysis is inadequate. By retaining the full frequency dependence of the coupling, we arrive at a non-Markovian form of the quantum Langevin equation with the frequency-dependent complex-valued self-energy of the coupling in place of a single damping parameter. We also consistently generalize the input-output relations and unitarity conditions. Using the exact self-energies of elementary filter networks–-a series and parallel $\mathrm{LC}$ circuit and a simple representative bandpass filter consisting of their combination—we calculate the generalized parametric gain factors. Compared with their Markovian counterpart, these gain profiles are strongly modified. We find bandwidth broadening not only in the established parameter regime, where the self-energy of the coupling is in resonance with the device and its real part has unity slope, but also within off-resonant parameter regimes where the real part of the self-energy is large. Our results offer insight for the bandwidth engineering of Josephson parametric devices using simple coupling networks.

A high superconducting critical temperature ($T_c$) under normal laboratory conditions in a material that is chemically simple and stable, like an elemental metal, is a hitherto unattained goal of modern science and technology. Certain elemental metals are known to display reasonably high $T_c$ only under extraordinarily high pressures, where their spectroscopic characterization and application are tightly restricted. Here we show that a $T_c$ exceeding 20 K can be realized on pure elemental Ce under uniaxial pressure created simply by pressing a sharp metallic needle on the metal. This is a breakthrough because pure Ce does not superconduct under ambient conditions and the application of 54 GPa of hydrostatic pressure yields only a low $T_c$ of 1.8 K in the metal. In addition, by driving the area under the needle in a mechanically controlled way to the ballistic transport regime, we spectroscopically characterized the superconducting energy gap in a high-pressure superconducting phase and found that superconducting Ce respects the conventional Bardeen-Cooper-Shrieffer theory.

We study the collective modes in a noncentrosymmetric superconductor with Rashba spin-orbit coupling under laser irradiation. The concept of Anderson Pseudospin Resonance allows us to reveal how laser driving gives rise not only to the established resonant enhancement of third harmonic response, but also to a resonant enhancement in the second-harmonic response of the spin current. We propose a theory that explains the phenomenon without including interband transitions. The theory is corroborated by numerical simulations, which incorporate interband effects and allow us to clarify the signatures of the collective modes in the long-time dynamics of the superconductor.

Spontaneous time-reversal symmetry breaking in superconductors with competing nondegenerate pairing channels is an exotic quantum phase transition that could give rise to robust topological superconductivity and unusual magnetism. It is proposed mostly in two-dimensional systems and is signaled by a nonzero relative phase between the two superconducting order parameters, hence it should particularly be prone to order-parameter phase fluctuations. Nevertheless, the existing understanding of it is still at the mean-field level. Here, we illustrate the non-negligible effects of the phase fluctuations on such quantum phase transitions using the hole-doped square-lattice $t-J$ model as an example. We derive the phase fluctuation-corrected free energy and show that under the quantum phase fluctuations, the time-reversal asymmetric $s+\mathrm{i}d$ phase region splits off a dome featuring a first-order border with the $d$ phase, indicating the possibility of a phase separation into the time-reversal symmetric and asymmetric phases. The phase fluctuations also narrow the range of the $s+\mathrm{i}d$ phase considerably. We further discuss the implications of our findings for recent experiments on disorder-induced first-order quantum breakdown of superconductivity and promising high-temperature topological superconductivity in twisted cuprate Josephson junctions.

Accurate pressure calibration is fundamental to quantitative high-pressure science, yet inconsistencies among widely used secondary pressure scales persist. We report simultaneous synchrotron x-ray diffraction measurements on nine common pressure calibrants (Pt, Cu, Au, Mo, Ta, W, Fe, MgO, and NaCl) compressed together in diamond anvil cells to 140 GPa. This simultaneous-measurement strategy minimizes transitive errors and run-to-run inconsistencies inherent to paired-measurement approaches, yielding direct experimental volume-volume (V-V) relations among the calibrants. These V-V relations link the compression state of each phase to that of every other phase measured in the same experiment. By anchoring these V-V relations to the reduced 300 K equation of state (EOS) of copper derived from ramp-compression measurements, we derive an internally consistent set of Cu-referenced pressure scales via Vinet EOS fits. Because the primary experimental result is the V-V dataset, it provides an EOS-independent constraint that can be rereferenced if primary standards are revised. The dataset further enables a direct experimental cross-check of consistency between the adopted reduced 300 K Cu EOS and the corresponding reduced 300 K ramp-derived EOSs for Pt, Au, Ta, and hcp-Fe under a fixed V-V constraint. The residuals quantify small, material-dependent mismatches between each phase EOS and the Cu reference EOS.

Periodic boundary conditions are not always used in the study of disordered systems, but it can be advantageous to apply them to mimick thermodynamically large systems. In this case, polarization and its cumulants cannot be obtained directly but through the tools of the modern theory of polarization. This theory casts the polarization in crystalline systems as a geometric phase rather than an operator expectation value. We develop disorder averaging techniques within the context of this theory which can calculate the variance of the polarization, its higher-order moments, and the excess kurtosis (or Binder cumulant). We also derive an indicator of delocalization based on the degeneracy as a function of boundary conditions. We apply the computational techniques to two model systems. To test localization, we use a one-dimensional disordered model which is fully Anderson localized. Our calculations verify this. We also apply our techniques to the one-dimensional de Moura-Lyra model, developed to study power-law correlated (controlled by a parameter, $\alpha$) disorder. While this model is a pathological one, our method is validated. We also point out the significance of pairwise degeneracies found in the parameter range, $\alpha >2$, and near the band center (or near half filling), where the model was conjectured to exhibit a mobility edge.

Rare-earth monopnictides offer a unique testbed for exploring the entanglement of localized $4f$ moments with itinerant electrons. In this family, TbBi occupies a distinctive yet poorly understood position, characterized by intermediate magnetic anisotropy and a borderline topological electronic structure. In this paper, we combine magnetic and magnetotransport studies on TbBi single crystals to reveal how the moderate anisotropy governs both its magnetic phase diagram and charge conduction. We identify a field-induced spin-flop transition in the antiferromagnetic state that leaves a clear imprint on the bulk transport—most notably as a pronounced concave curvature in the isothermal magnetoresistance, a signature seldomly observed in rare-earth monopnictides. Angular magnetoresistance measurements further serve as a phase-sensitive probe: At low (∼2 K) or high (>10 K) temperatures, the response is governed by Fermi-surface anisotropy, resembling a nonmagnetic system. However, in a critical temperature window (2–10 K), additional extrema emerge that track the field- and angle-induced reorientation of the antiferromagnetic order from FeO-type phase to a spin-flop state, and vice versa. Our work not only fills a critical gap in understanding correlated phenomena in rare-earth monopnictides but also establishes TbBi as a key material for investigating spin-flop-driven anomalies in transport at the intersection of magnetic and topological phases.