We introduce approximate, functional renormalization group based schemes to obtain correlation functions in pure excited eigenstates of large fermionic many-body systems at arbitrary energies. The algorithms are thoroughly benchmarked and their strengths and shortcomings are documented using a one-dimensional interacting tight-binding chain as a prototypical testbed. We study two “toy applications” from the world of Luttinger liquid physics: the survival of power laws in lowly excited states as well as the spectral function of high-energy “block” excitations, which feature several single-particle Fermi edges.

With increasing repulsive interaction, we show that a Mott transition occurs from the semimetal to the valence bond solid, accompanied by the $Z_4$ discrete symmetry breaking. Our simulations demonstrate the existence of a second-order phase transition, which confirms the Ginzburg-Landau analysis. The phase transition point and the critical exponent $\eta$ are also estimated. To account for the effect of a $\pi$ flux on the ordering in the strong-coupling regime, we analytically derive by the perturbation theory the ring-exchange term, which is the leading-order term that can reflect the difference between the $\pi$-flux and zero-flux $SU\left(4\right)$ Hubbard models.

Graphene possesses remarkable electronic, optical, and mechanical properties that have taken the research of two-dimensional relativistic condensed matter systems to prolific levels. However, the understanding of how its nonlinear optical properties are affected by relativisticlike effects has been broadly uncharted. It has been recently shown that highly nontrivial currents can be generated in free-standing samples, notably leading to the generation of even harmonics. Since graphene monolayers are centrosymmetric media, for which such harmonic generation at normal incidence is deemed inaccessible, this light-driven phenomenon is both startling and promising. More realistically, graphene samples are often deposited on a dielectric substrate, leading to additional intricate interactions. Here, we present a treatment to study this instance by gapping the spectrum and we show this leads to the appearance of a Berry phase in the carrier dynamics. We analyze the role of such a phase in the generated nonlinear current and conclude that it suppresses odd-harmonic generation. The pump energy can be tuned to the energy gap to yield interference among odd harmonics mediated by interband transitions, allowing even harmonics to be generated. Our results and general methodology pave the way for understanding the role of gap opening in the nonlinear optics of two-dimensional lattices.

We use projected entangled pair states (PEPS) to study topological quantum phase transitions. The local description of topological order in the PEPS formalism allows us to set up order parameters which measure condensation and deconfinement of anyons and serve as substitutes for conventional order parameters. We apply these order parameters, together with anyon-anyon correlation functions and some further probes, to characterize topological phases and phase transitions within a family of models based on a ${\mathbb{Z}}_4$ symmetry, which contains ${\mathbb{Z}}_4$ quantum double, toric code, double semion, and trivial phases. We find a diverse phase diagram which exhibits a variety of different phase transitions of both first and second order which we comprehensively characterize, including direct transitions between the toric code and the double semion phase.

The symmetry adapted density matrix renormalization group (SDMRG) technique has been an efficient method for studying low-lying eigenstates in one- and quasi-one-dimensional electronic systems. However, the SDMRG method had bottlenecks involving the construction of linearly independent symmetry adapted basis states as the symmetry matrices in the DMRG basis were not sparse. We have developed a modified algorithm to overcome this bottleneck. The new method incorporates end-to-end interchange symmetry $\left(C_2\right)$, electron-hole symmetry $\left(J\right)$, and parity or spin-flip symmetry $\left(P\right)$ in these calculations. The one-to-one correspondence between direct-product basis states in the DMRG Hilbert space for these symmetry operations renders the symmetry matrices in the new basis with maximum sparseness, just one nonzero matrix element per row. Using methods similar to those employed in the exact diagonalization technique for Pariser-Parr-Pople (PPP) models, developed in the 1980s, it is possible to construct orthogonal SDMRG basis states while bypassing the slow step of the Gram-Schmidt orthonormalization procedure. The method together with the PPP model which incorporates long-range electronic correlations is employed to study the correlated excited-state spectra of 1,12-benzoperylene and a narrow mixed graphene nanoribbon with a chrysene molecule as the building unit, comprising both zigzag and cove-edge structures.

The Zak phase, which refers to Berry's phase picked up by a particle moving across the Brillouin zone, characterizes the topological properties of Bloch bands in a one-dimensional periodic system. Here the Zak phase in dimerized one-dimensional locally resonant metamaterials is investigated. It is found that there are some singular points in the bulk band across which the Bloch states contribute π to the Zak phase, whereas in the rest of the band the contribution is nearly zero. These singular points associated with zero reflection are caused by two different mechanisms: the dimerization-independent antiresonance of each branch and the dimerization-dependent destructive interference in multiple backscattering. The structure undergoes a topological phase-transition point in the band structure where the band inverts, and the Zak phase, which is determined by the numbers of singular points in the bulk band, changes following a shift in dimerization parameter. Finally, the interface state between two dimerized metamaterial structures with different topological properties in the first band gap is demonstrated experimentally. The quasi-one-dimensional configuration of the system allows one to explore topology-inspired new methods and applications on the subwavelength scale.

The interactions of adsorbates with graphene have received increasing attention due to its importance in the development of applications involving graphene-based coatings. Here, we present a study of the adsorption of noble gases on pristine and nitrogen-doped graphene. Single-layer graphene samples were synthesized by chemical vapor deposition (CVD) and transferred to transmission electron microscopy (TEM) grids. Several noble gases were allowed to adsorb on the suspended graphene substrate at very low temperatures. Raman spectra show distinct frequency blue shifts in both the 2D and G bands, which are induced by gas adsorption onto high quality single layer graphene (1LG). These shifts, which we associate with compressive biaxial strain in the graphene layers induced by the noble gases, are negligible for nitrogen-doped graphene. Additionally, a thermal depinning transition, which is related to the desorption of a noble gas layer from the graphene surface at low temperatures (ranging from 20 to 35 K), was also observed at different transition temperatures for different noble gases. These transition temperatures were found to be 25 K for argon and 35 K for xenon. Moreover, we were able to obtain values for the compressive biaxial strain in graphene induced by the adsorbed layer of noble gases, using Raman spectroscopy. Ab initio calculations confirmed the correlation between the noble gas-induced strain and the changes in the Raman features observed.

We introduce here the concept of optical force rectifier based on parity-time symmetric metasurfaces. Directly linked to the properties of non-Hermitian systems engineered by balanced loss and gain constituents, we show that light can exert asymmetric pulling or pushing forces on metasurfaces depending on the direction of the impinging light. This generates a complete force rectification in the vicinity of the exceptional point. Our findings have the potential to spark the design of applications in optical manipulation where the forces, strictly speaking, act unidirectionally.

We introduce a versatile heterostructure harboring various topological superconducting phases characterized by the presence of helical, chiral, or unidirectional edge states. Changing parameters, such as an effective Zeeman field or chemical potential, one can tune between these three topological phases in the same setup. Our model relies only on conventional nontopological ingredients. The bilayer setup consists of an $s$-wave superconductor sandwiched between two two-dimensional electron gas layers with strong Rashba spin-orbit interaction. The interplay between two different pairing mechanisms, proximity induced direct and crossed Andreev superconducting pairings, gives rise to multiple topological phases. In particular, helical edge states occur if crossed Andreev superconducting pairing is dominant. In addition, an in-plane Zeeman field leads to a two-dimensional gapless topological phase with unidirectional edge states, which were previously predicted to exist only in noncentrosymmetric superconductors. If the Zeeman field is tilted out of the plane, the system is in a topological phase hosting chiral edge states.

We investigate the quantum recoil force acting on an excited atom close to the surface of a nonreciprocal photonic topological insulator (PTI). The main atomic emission channel is the unidirectional surface plasmon propagating at the PTI-vacuum interface, and we show that it enables a spontaneous lateral recoil force that scales at short distances as $1/d^4$, where $d$ is the atom-PTI separation. Remarkably, the sign of the recoil force is polarization and orientation independent, and it occurs in a translation-invariant homogeneous system in thermal equilibrium. Surprisingly, the recoil force persists for very small values of the gyration pseudovector, which, for a biased plasma, corresponds to very low cyclotron frequencies. The ultrastrong recoil force is rooted in the quasihyperbolic dispersion of the surface plasmons. We consider both an initially excited atom and a continuous pump scenario, the latter giving rise to a steady lateral force whose direction can be changed at will by simply varying the orientation of the biasing magnetic field. Our predictions may be tested in experiments with cold Rydberg atoms and superconducting qubits.

Anisotropic magnetoresistance is the change tendency of resistance of a material on the mutual orientation of the electric current and the external magnetic field. Here, we report experimental observations in the Dirac semimetal ${\mathrm{Cd}}_3{\mathrm{As}}_2$ of giant anisotropic magnetoresistance and its transverse version, called the planar Hall effect. The relative anisotropic magnetoresistance is negative and up to −68% at 2 K and 10 T. The high anisotropy and the minus sign in this isotropic and nonmagnetic material are attributed to a field-dependent current along the magnetic field, which may be induced by the Berry curvature of the band structure. This observation not only reveals unusual physical phenomena in Weyl and Dirac semimetals, but also finds additional transport signatures of Weyl and Dirac fermions other than negative magnetoresistance.

We investigate the role played by the electron spin and the spin-orbit interaction in the exceptional electron-phonon coupling at the Tl/Si(111) surface. Our first-principles calculations demonstrate that the particular spin pattern of this system dominates the whole low-energy electron-phonon physics, which is remarkably explained by forbidden spin-spin scattering channels. In particular, we show that the strength of the electron-phonon coupling appears drastically weakened for surface states close to the $\overline{K}$ and $\overline{K^{\prime }}$ valleys, which is unambiguously attributed to the spin polarization through the associated modulation due to the spinor overlaps. However, close to the $\overline{\mathrm{\Gamma }}$ point, the particular spin pattern in this area is less effective in damping the electron-phonon matrix elements, and the result is an exceptional strength of the electron-phonon coupling parameter $\lambda \sim 1.4$. These results are rationalized by a simple model for the electron-phonon matrix elements including the spinor terms.

We present a theory to describe the fluctuations of nonequilibrium radiative heat transfer between two bodies both in the far- and near-field regimes. As predicted by the blackbody theory, in the far field, we show that the variance of radiative heat flux is of the same order of magnitude as its mean value. However, in the near-field regime, we demonstrate that the presence of surface polaritons makes this variance more than one order of magnitude larger than the mean flux. We further show that the correlation time of heat flux in this regime is comparable to the relaxation time of heat carriers in each medium. This theory could open the way to an experimental investigation of heat exchanges far from the thermal equilibrium condition.

The hydrodynamic flow of the chiral electron fluid in a Weyl semimetal slab of finite thickness is studied by using the consistent hydrodynamic theory. The latter includes viscous, anomalous, and vortical effects, as well as accounts for dynamical electromagnetism. The energy and momentum separations between the Weyl nodes are taken into account via the topological Chern-Simons contributions in the electric current and charge densities in Maxwell's equations. When an external electric field is applied parallel to the slab, it is found that the electron fluid velocity has a nonuniform profile determined by the viscosity and the no-slip boundary conditions. Most remarkably, the fluid velocity field develops a nonzero component across the slab that gradually dissipates when approaching the surfaces. This abnormal component of the flow arises due to the anomalous Hall voltage induced by the topological Chern-Simons current. Another signature feature of the hydrodynamics in Weyl semimetals is a strong modification of the anomalous Hall current along the slab in the direction perpendicular to the applied electric field. Additionally, it is found that the topological current induces an electric potential difference between the surfaces of the slab that is strongly affected by the hydrodynamic flow.

Pulay terms arise in the Hellmann-Feynman forces in electronic-structure calculations when one employs a basis set made of localized orbitals that move with their host atoms. If the total energy of the system depends on a subspace population defined in terms of the localized orbitals across multiple atoms, then unconventional Pulay terms will emerge due to the variation of the orbital nonorthogonality with ionic translation. Here, we derive the required exact expressions for such terms, which cannot be eliminated by orbital orthonormalization. We have implemented these corrected ionic forces within the linear-scaling density functional theory (DFT) package onetep, and we have used constrained DFT to calculate the reorganization energy of a pentacene molecule adsorbed on a graphene flake. The calculations are performed by including ensemble DFT, corrections for periodic boundary conditions, and empirical Van der Waals interactions. For this system we find that tensorially invariant population analysis yields an adsorbate subspace population that is very close to integer-valued when based upon nonorthogonal Wannier functions, and also but less precisely so when using pseudoatomic functions. Thus, orbitals can provide a very effective population analysis for constrained DFT. Our calculations show that the reorganization energy of the adsorbed pentacene is typically lower than that of pentacene in the gas phase. We attribute this effect to steric hindrance.

We report experiments in which positronium (Ps) atoms were created in thin, porous silica films containing isolated voids with diameters ranging from 5 to 75 nm. Ps lifetimes in the pore structures were measured directly via time-delayed laser excitation of $1^3{S}_1\to 2^3{P}_J$ transitions. In a film containing 5-nm pores Ps was predominantly emitted into vacuum, with a small component of confined Ps with a lifetime of 75 ns also observed. In films with larger pores Ps atoms were not emitted into vacuum except from the film surface, and confined Ps lifetimes of $\approx 90$ ns were measured with no dependence on the pore size. However, for such large pores, extended Tao-Eldrup (ETE)-type models predict Ps lifetimes close to the 142-ns vacuum value. Moreover, $1^3{S}_1\to 2^3{P}_J$ excitation of Ps atoms inside the pores was found to result in annihilation and exhibited an extremely broad $(\approx 10$ THz) linewidth. We attribute these observations to a process in which nonthermal Ps atoms in the isolated voids become temporarily trapped in a series of surface states that dissociate following excitation. The occurrence of this mechanism is not necessarily apparent from ground-state Ps decay rates without some prior knowledge of the sample structure, and it precludes the application of ETE-type models as they do not take into account surface interactions other than pickoff annihilation.

Van der Waals (vdW) heterostructures of transition-metal dichalcogenide (TMD) semiconductors are central not only for fundamental science, but also for electro- and optical-device technologies where the interfacial charge transfer is a key factor. Ultrafast interfacial charge dynamics has been intensively studied, however, the atomic scale insights into the effects of the electron-phonon (e-p) coupling are still lacking. In this paper, using time dependent ab initio nonadiabatic molecular dynamics, we study the ultrafast interfacial charge transfer dynamics of two different TMD heterostructures ${\mathrm{MoS}}_2/{\mathrm{WS}}_2$ and ${\mathrm{MoSe}}_2/{\mathrm{WSe}}_2$, which have similar band structures but different phonon frequencies. We found that ${\mathrm{MoSe}}_2/{\mathrm{WSe}}_2$ has softer phonon modes compared to ${\mathrm{MoS}}_2/{\mathrm{WS}}_2$, and thus phonon-coupled charge oscillation can be excited with sufficient phonon excitations at room temperature. In contrast, for ${\mathrm{MoS}}_2/{\mathrm{WS}}_2$, phonon-coupled interlayer charge oscillations are not easily excitable. Our study provides an atomic level understanding on how the phonon excitation and e-p coupling affect the interlayer charge transfer dynamics, which is valuable for both the fundamental understanding of ultrafast dynamics at vdW hetero-interfaces and the design of novel quasi-two-dimensional devices for optoelectronic and photovoltaic applications.

Highly efficient sources of indistinguishable single photons that can operate at room temperature would be very beneficial for many applications in quantum technology. We show that the implementation of such sources is a realistic goal using solid-state emitters and ultrasmall mode volume cavities. We derive and analyze an expression for photon indistinguishability that accounts for relevant detrimental effects, such as plasmon-induced quenching and pure dephasing. We then provide the general cavity and emitter conditions required to achieve efficient indistinguishable photon emission and also discuss constraints due to phonon sideband emission. Using these conditions, we propose that a nanodiamond negatively charged silicon-vacancy center combined with a plasmonic-Fabry-Pérot hybrid cavity is an excellent candidate system.