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This review deals with the nonequilibrium Green’s function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the subject, deriving some of the well-known results such as the Laudauer-like formula for heat current in ballistic systems. The main aim of the review is to build the machinery of the method so that it can be applied to other situations, which are not directly treated here. In addition to the above, we consider a number of applications of NEGF, not in routine model system calculations, but in a few new aspects showing the power and usefulness of the formalism. In particular, we discuss the problems of multiple leads, coupled left-right-lead system, and system without a center. We also apply the method to the problem of full counting statistics. In the case of nonlinear systems, we make general comments on the thermal expansion effect, phonon relaxation time, and a certain class of mean-field approximations. Lastly, we examine the relationship between NEGF, reduced density matrix, and master equation approaches to thermal transport.

The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics.

The cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show that one of these approximations, the self-energy embedding theory (SEET), is derivable from a universal functional and therefore implicitly satisfies conservation laws and thermodynamic consistency. We also show how other approximations, such as the dynamical mean field theory and its combinations with many-body perturbation theory, can be understood as a special case of SEET and discuss how the additional freedom present in SEET can be used to obtain systematic convergence of results.

We present a general scheme to address correlated nonequilibrium quantum impurity problems based on a mapping onto an auxiliary open quantum system of small size. The infinite fermionic reservoirs of the original system are thereby replaced by a small number NB of noninteracting auxiliary bath sites whose dynamics are described by a Lindblad equation, which can then be exactly solved by numerical methods such as Lanczos or matrix-product states. The mapping becomes exponentially exact with increasing NB, and is already quite accurate for small NB. Due to the presence of the intermediate bath sites, the overall dynamics acting on the impurity site is non-Markovian. While in previous work we put the focus on the manybody solution of the associated Lindblad problem, here we discuss the mapping scheme itself, which is an essential part of the overall approach. On the one hand, we provide technical details together with an in-depth discussion of the employed algorithms, and on the other hand, we present a detailed convergence study. The latter clearly demonstrates the above-mentioned exponential convergence of the procedure with increasing NB. Furthermore, the influence of temperature and an external bias voltage on the reservoirs is investigated. The knowledge of the particular convergence behavior is of great value to assess the applicability of the scheme to certain physical situations. Moreover, we study different geometries for the auxiliary system. On the one hand, this is of importance for advanced manybody solution techniques such as matrix product states which work well for short-ranged couplings, and on the other hand, it allows us to gain more insights into the underlying mechanisms when mapping non-Markovian reservoirs onto Lindblad-type impurity problems. Finally, we present results for the spectral function of the Anderson impurity model in and out of equilibrium and discuss the accuracy obtained with the different geometries of the auxiliary system. In particular, we show that allowing for complex Lindblad couplings produces a drastic improvement in the description of the Kondo resonance.

In this theoretical investigation, we analyze light-induced nonlinear spin Hall currents in a gated single-layer 1T ′ -WTe 2 , flowing transversely to the incident laser polarization direction. Our study encompasses the exploration of the second and third-order rectified spin Hall currents using an effective low-energy Hamiltonian and employing the Kubo’s formalism. We extend our analysis to a wide frequency range spanning both transparent and absorbing regimes, investigating the influence of light frequency below and above the optical band gap. Additionally, we investigate the influence of an out-of-plane gate potential on the system, disrupting inversion symmetry and effectively manipulating both the strength and sign of nonlinear spin Hall responses. We predict a pronounced third-order spin Hall current relative to its second-order counterpart. The predicted nonlinear spin currents show strong anisotropic dependence on the laser polarization angle. The outcomes of our study contribute to a generalized framework for nonlinear response theory within the spin channel will impact the development of emerging field of opto-spintronic.

Moiré patterns of transition metal dichalcogenide heterobilayers have proved to be an ideal platform on which to host unusual correlated electronic phases, emerging magnetism and correlated exciton physics. Whereas the existence of new moiré excitonic states is established 1 – 4 through optical measurements, the microscopic nature of these states is still poorly understood, often relying on empirically fit models. Here, combining large-scale first-principles GW (where G and W denote the one-particle Green's function and the screened Coulomb interaction, respectively) plus Bethe–Salpeter calculations and micro-reflection spectroscopy, we identify the nature of the exciton resonances in WSe 2 /WS 2 moiré superlattices, discovering a rich set of moiré excitons that cannot be captured by prevailing continuum models. Our calculations show moiré excitons with distinct characters, including modulated Wannier excitons and previously unidentified intralayer charge-transfer excitons. Signatures of these distinct excitonic characters are confirmed experimentally by the unique carrier-density and magnetic-field dependences of different moiré exciton resonances. Our study highlights the highly non-trivial exciton states that can emerge in transition metal dichalcogenide moiré superlattices, and suggests new ways of tuning many-body physics in moiré systems by engineering excited-states with specific spatial characters. By combining large-scale first-principles GW -BSE calculations and micro-reflection spectroscopy, the nature of the exciton resonances in WSe 2 /WS 2 moiré superlattices is identified, highlighting non-trivial exciton states and suggesting new ways of tuning many-body physics.

Negative refraction usually demands complex structure engineering while it is very natural for massless Dirac fermions (MDFs) across the p-n junction (PNJ), this leads to Dirac electron optics. The emergent Dirac materials may exhibit hitherto unidentified phenomenon due to their nontrivial band structures in contrast to the isotropic MDFs in graphene. Here, as a specific example, we explore the negative refraction induced caustics and Veselago focusing of tilted MDFs across 8-Pmmn borophene PNJs. To this aim, we develop a technique to effectively construct the electronic Green's function (GF) in PNJs with arbitrary junction directions. Based on analytical discussions and numerical calculations, we demonstrate the strong dependence of interference pattern on the junction direction. As the junction direction perpendicular to the tilt direction, Veselago focusing or normal caustics (similar to that in graphene) appears resting on the doping configuration of the PNJs, otherwise anomalous caustics (different from that in graphene) occurs which is manipulated by the junction direction and the doping configuration. Finally, the developed GF technique is generally promising to uncover the unique transport of emergent MDFs, and the discovered anomalous caustics makes tilted MDFs potential applications in Dirac electron optics.

Rapidly growing demands for high-performance computing, powerful data processing, and big data necessitate the advent of novel optical devices to perform demanding computing processes effectively. Due to its unprecedented growth in the past two decades, the field of meta-optics offers a viable solution for spatially, spectrally, and/or even temporally sculpting amplitude, phase, polarization, and/or dispersion of optical wavefronts. In this review, we discuss state-of-the-art developments, as well as emerging trends, in computational metastructures as disruptive platforms for spatial optical analog computation. Two fundamental approaches based on general concepts of spatial Fourier transformation and Green’s function (GF) are discussed in detail. Moreover, numerical investigations and experimental demonstrations of computational optical surfaces and metastructures for solving a diverse set of mathematical problems (e.g., integrodifferentiation and convolution equations) necessary for on-demand information processing (e.g., edge detection) are reviewed. Finally, we explore the current challenges and the potential resolutions in computational meta-optics followed by our perspective on future research directions and possible developments in this promising area.

Topological nodal-line semimetals are always characterized by the drumhead surface states at the open boundaries. In this paper we first derive an analytical expression for the surface Green’s function of a nodal-line semimetal. By making use of this result, we explore the charge and spin transport properties of a metallic chain on the surface of a nodal-line semimetal, as functions of the gate voltage applied on the top of the material. According to the size of the nodal loop, due to the coupling to the surface modes, the charge conductance in the chain is found to show a robust plateau at e 2 / h , or to exhibit multiple valleys at e 2 / h . Correspondingly, the spin polarization of the transmitted current is 100 % at the plateau region, or exhibits multiple peaks at nearly 100 % . This feature can be viewed as a transport signature of the topological nodal-line semimetals.

We present an exact analytical solution for computations of runup in constantly inclined U- and V-shaped bays. The provided solution avoids integration of indefinite double integrals in (Rybkin et al., Water Waves 3(1):267–296, 2021) and is based on a simple analytic expression for the Green’s function. We analyze wave runup in parabolic and certain V-shaped bays, for which a particularly wide class of solutions are determinable analytically and for which a robust computational algorithm could be developed. Our results are effective in the context of narrow bays, where a generalized form of the Carrier-Greenspan transformation has been developed.