Many-body Spectral Function Research Articles

Physically interpretable approximations of many-body spectral functions.

The rational function approximation provides a natural and interpretable representation of response functions such as the many-body spectral functions. We apply the vector fitting (VFIT) algorithm to fit a variety of spectral functions calculated from the Holstein model of electron-phonon interactions. We show that the resulting rational functions are highly efficient in their fitting of sharp features in the spectral functions, and could provide a means to infer physically relevant information from a spectral data set. The position of the peaks in the approximated spectral function are determined by the location of poles in the complex plane. In addition, we developed a variant of VFIT that incorporates regularization to improve the quality of fits. With this procedure, we demonstrate it is possible to achieve accurate spectral function fits that vary smoothly as a function of physical conditions.

Electronic structure of rare-earth mononitrides: quasiatomic excitations and semiconducting bands

The electronic structure of the rare-earth mononitrides LnN (where Ln = rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their transport and optical properties. At the same time, LnN are challenging for theory, since wide semiconducting 2p and 5d bands need to be described simultaneously with strongly correlated 4f states. Here, we calculate the many-body spectral functions and optical gaps of a series of LnN (with Ln = Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er) by a density-functional + dynamical mean-field theory (DFT + DMFT) approach treating the correlated Ln 4f shells within the quasi-atomic Hubbard-I approximation. The on-site Coulomb interaction in the 4f shell is evaluated by a constrained DFT + Hubbard-I approach. Furthermore, to improve the treatment of semiconducting bands in DFT + DMFT, we employ the modified Becke–Johnson semilocal exchange potential. Focusing on the paramagnetic high-temperature phase, we find that all investigated LnN are pd semiconductors with gap values ranging from 1.02 to 2.14 eV along the series. The pd band gap is direct for light Ln = La…Sm and becomes indirect for heavy rare-earths. Despite a pronounced evolution of the Ln 4f states along the series, empty 4f states are invariably found above the bottom of the 5d conduction band. The calculated spectra agree well with those available from x-ray photoemission, x-ray emission and x-ray absorption measurements.

Dynamical topological excitations in parafermion chains

Topological excitations in many-body systems are one of the paradigmatic cornerstones of modern condensed matter physics. In particular, parafermions are elusive fractional excitations potentially emerging in fractional quantum Hall-superconductor junctions, and represent one of the major milestones in fractional quantum matter. Here, by using a combination of tensor network and kernel polynomial techniques, we demonstrate the emergence of zero modes and finite energy excitations in many-body parafermion chains. We show the appearance of zero energy modes in the many-body spectral function at the edge of a topological parafermion chain, their relation with the topological degeneracy of the system, and we compare their physics with the Majorana bound states of topological superconductors. We demonstrate the robustness of parafermion topological modes with respect to a variety of perturbations, and we show how weakly coupled parafermion chains give rise to in-gap excitations. Our results exemplify the versatility of tensor network methods for studying dynamical excitations of interacting parafermion chains, and highlight the robustness of topological modes in parafermion models.

Quantum generative model for sampling many-body spectral functions

Quantum phase estimation is at the heart of most quantum algorithms with exponential speedup. In this letter we demonstrate how to utilize it to compute the dynamical response functions of many-body quantum systems. Specifically, we design a circuit that acts as an efficient quantum generative model, providing samples out of the spectral function of high rank observables in polynomial time. This includes many experimentally relevant spectra such as the dynamic structure factor, the optical conductivity or the NMR spectrum. Experimental realization of the algorithm, apart from logarithmic overhead, requires doubling the number of qubits as compared to a simple analog simulator.

Corroborating the bulk-edge correspondence in weakly interacting one-dimensional topological insulators

We present a Green's function formalism to investigate the topological properties of weakly interacting one-dimensional topological insulators, including the bulk-edge correspondence and the quantum criticality near topological phase transitions, and using interacting Su-Schrieffer-Heeger model as an example. From the many-body spectral function, we find that closing of the bulk gap remains a defining feature even if the topological phase transition is driven by interactions. The existence of edge state in the presence of interactions can be captured by means of a T-matrix formalism combined with Dyson's equation, and the bulk-edge correspondence is shown to be satisfied even in the presence of interactions. The critical exponent of the edge state decay length is shown to be affiliated with the same universality class as the noninteracting limit.

Many-Body Spectral Functions from Steady State Density Functional Theory.

We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal scanning tunneling microscope (STM) setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows one to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup, one of the electrodes serves as a probe ("STM tip"), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn-Sham one. As illustrative examples, we apply our scheme to calculate the spectral functions of two nontrivial model systems, namely the single Anderson impurity model and the Constant Interaction Model.

Universality of many-body two-nucleon momentum distributions: Correlated nucleon spectral function of complex nuclei

Realistic NN interactions and many-body approaches have been used to calculate ground-state properties of nuclei with A=3, 4, 12, 16, 40, with particular emphasis on various kinds of momentum distributions. It is shown that at proper values of the relative (rel) and center-of-mass (c.m.) momenta, the two-nucleon momentum distribution n_A^{N_1N_2} (k_{rel}, K_{c.m.}, \theta) exhibits the property of factorization, namely n_A^{N_1N_2} (k_{rel}, K_{c.m.}, \theta) \simeq n_{rel}(k_{rel}) n_(c.m.)( K{c.m.}). The factorization of the momentum distributions , bearing a universal character, results from a general property of realistic nuclear wave functions, namely their factorization at short inter-nucleon separations. The factorization of the two-nucleon momentum distribution allows one to develop the correlated part of the nucleon spectral function P(k,E) in terms of a convolution integral involving the product of the many-body, parameter-free relative and c.m. momentum distributions of a given nucleus. It is shown that: (i) the obtained spectral function perfectly satisfies the momentum sum rule, i.e. when it is integrated over the removal energy E, it fully reproduces the momentum distributions obtained from realistic many-body wave functions , (ii) in order to saturate the momentum sum rule at high values of the momentum (k \simeq 5 fm^{-1}) the spectral function has to be integrate up to E \simeq 400 MeV. To sum up a realistic, parameter-free many-body Spectral function has been developed such that : i) a phenomenological convolution spectral function developed in the past is fully justified from a many-body point of view , and (ii) the model dependence which might be present in calculations of inclusive electroweak processes could be reduced by the use of the convolution spectral function developed here.

Direct observation of many-body charge density oscillations in a two-dimensional electron gas

Quantum interference is a striking manifestation of one of the basic concepts of quantum mechanics: the particle-wave duality. A spectacular visualization of this effect is the standing wave pattern produced by elastic scattering of surface electrons around defects, which corresponds to a modulation of the electronic local density of states and can be imaged using a scanning tunnelling microscope. To date, quantum-interference measurements were mainly interpreted in terms of interfering electrons or holes of the underlying band-structure description. Here, by imaging energy-dependent standing-wave patterns at noble metal surfaces, we reveal, in addition to the conventional surface-state band, the existence of an 'anomalous' energy band with a well-defined dispersion. Its origin is explained by the presence of a satellite in the structure of the many-body spectral function, which is related to the acoustic surface plasmon. Visualizing the corresponding charge oscillations provides thus direct access to many-body interactions at the atomic scale.

Spectral functions and time evolution from the Chebyshev recursion

We link linear prediction of Chebyshev and Fourier expansions to analytic continuation. We push the resolution in the Chebyshev-based computation of $T=0$ many-body spectral functions to a much higher precision by deriving a modified Chebyshev series expansion that allows to reduce the expansion order by a factor $\sim\frac{1}{6}$. We show that in a certain limit the Chebyshev technique becomes equivalent to computing spectral functions via time evolution and subsequent Fourier transform. This introduces a novel recursive time evolution algorithm that instead of the group operator $e^{-iHt}$ only involves the action of the generator $H$. For quantum impurity problems, we introduce an adapted discretization scheme for the bath spectral function. We discuss the relevance of these results for matrix product state (MPS) based DMRG-type algorithms, and their use within dynamical mean-field theory (DMFT). We present strong evidence that the Chebyshev recursion extracts less spectral information from $H$ than time evolution algorithms when fixing a given amount of created entanglement.

Imaging and tuning molecular levels at the surface of a gated graphene device.

Gate-controlled tuning of the charge carrier density in graphene devices provides new opportunities to control the behavior of molecular adsorbates. We have used scanning tunneling microscopy (STM) and spectroscopy (STS) to show how the vibronic electronic levels of 1,3,5-tris(2,2-dicyanovinyl)benzene molecules adsorbed onto a graphene/BN/SiO2 device can be tuned via application of a backgate voltage. The molecules are observed to electronically decouple from the graphene layer, giving rise to well-resolved vibronic states in dI/dV spectroscopy at the single-molecule level. Density functional theory (DFT) and many-body spectral function calculations show that these states arise from molecular orbitals coupled strongly to carbon–hydrogen rocking modes. Application of a back-gate voltage allows switching between different electronic states of the molecules for fixed sample bias.

The unexpected absence of Kondo resonance in the photoemission spectrum of CeAl2

We study the temperature dependent Ce 4f spectral evolution of a well known Kondo system, CeAl2, for a range extending beyond 2 eV below the Fermi level, using photoemission spectroscopy. Interestingly, the spectral evolution is inconsistent with the predictions of the many-body spectral function calculations corresponding to the Kondo resonance interpretation of the screened Ce 4f photoemission features. In order to explain our spectral evolution we propose the phenomenon of collapse of the Kondo singlet wavefunction upon photoelectron kinetic energy measurement. Our proposal suggests that the screened final states in photoemission spectroscopy are not quantum states.

Velocity renormalization and anomalous quasiparticle dispersion in extrinsic graphene

Using many-body diagrammatic perturbation theory we consider carrier density- and substrate-dependent many-body renormalization of doped or gated graphene induced by Coulombic electron-electron interaction effects. We quantitatively calculate the many-body spectral function, the renormalized quasiparticle energy dispersion, and the renormalized graphene velocity using the leading-order self-energy in the dynamically screened Coulomb interaction within the ring diagram approximation. We predict experimentally detectable many-body signatures, which are enhanced as the carrier density and the substrate dielectric constant are reduced, finding an intriguing instability in the graphene excitation spectrum at low wave vectors where interaction completely destroys all particlelike features of the noninteracting linear dispersion. We also make experimentally relevant quantitative predictions about the carrier density and wave-vector dependence of graphene velocity renormalization induced by electron-electron interaction. We compare on-shell and off-shell self-energy approximations within the ring diagram approximation, finding a substantial quantitative difference between their predicted velocity renormalization corrections in spite of the generally weak-coupling nature of interaction in graphene.

Momentum-resolved spectroscopy of correlated metals: A view from dynamical mean field theory

Abstract In this review we discuss how theoretical momentum-resolved many-body spectral functions can help understanding the physics underlying angular resolved photoemission spectra (ARPES). Special focus is set on phenomena induced by electronic Coulomb correlations. Among these effects are transfers of spectral weight, the loss of quasi-particle coherence, and the sensitivity of these phenomena on external parameters, such as temperature or pressure. For the examples of the metallic phases of VO 2 and V 2 O 3 we review results obtained within dynamical mean-field theory, and assess the limits of band-structure approaches. Our discussion emphasizes the need for true many-body techniques even for certain metallic materials. To cite this article: J.M. Tomczak et al., C. R. Physique 10 (2009).