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Register a new userSpectral functions and time evolution from the Chebyshev recursion
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Added by
Fabian Alexander Wolf
Publication date
2015
fields
Physics
and research's language is
English
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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 $simfrac{1}{6}$. 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.
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Calculating the spectral function of two dimensional systems is arguably one of the most pressing challenges in modern computational condensed matter physics. While efficient techniques are available in lower dimensions, two dimensional systems present insurmountable hurdles, ranging from the sign problem in quantum Monte Carlo (MC), to the entanglement area law in tensor network based methods. We hereby present a variational approach based on a Chebyshev expansion of the spectral function and a neural network representation for the wave functions. The Chebyshev moments are obtained by recursively applying the Hamiltonian and projecting on the space of variational states using a modified natural gradient descent method. We compare this approach with a modified approximation of the spectral function which uses a Krylov subspace constructed from the Chebyshev wave-functions. We present results for the one-dimensional and two-dimensional Heisenberg model on the square lattice, and compare to those obtained by other methods in the literature.
We consider the application of the recursion method to the calculation of one-particle Greens functions for strongly correlated systems and propose a new way how to extract the information about the infinite system from the exact diagonalisation of small clusters. Comparing the results for several cluster sizes allows us to establish those Lanczos coefficients that are not affected by the finite size effects and provide the information about the Greens function of the macroscopic system. The analysis of this bulk-related subset of coefficients supplemented by alternative analytic approaches allows to infer their asymptotic behaviour and to propose an approximate analytical form for the terminator of the Greens function continued fraction expansion for the infinite system. As a result, the Greens function acquires the branch cut singularity corresponding to the incoherent part of the spectrum. The method is applied to the spectral function of one-hole in the Majumdar-Ghosh model (the one-dimensional $ t-J-J^{prime}$ model at $J^{prime}/J=1/2$). For this model, the branch cut starts at finite energy $omega_0$, but there is no upper bound of the spectrum, corresponding to a linear increase of the recursion coefficients. Further characteristics of the spectral function are band gaps in the middle of the band and bound states below $omega_0$ or within the gaps. The band gaps arise due to the period doubling of the unit cell and show up as characteristic oscillations of the recursion coefficients on top of the linear increase.
The problem of calculating real-time correlation functions is formulated in terms of an imaginary-time partial differential equation. The latter is solved analytically for the perturbed harmonic oscillator and compared with the known exact result. The first order approximation for the short-time propagator is derived and used for numerical solution of the equation by a Monte Carlo integration. In general, the method provides a reformulation of the dynamic sign problem, and is applicable to any two-time correlation function including single-particle, density-density, current-current, spin-spin, and others. The prospects of extending the technique onto multi-dimensional problems are discussed.
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green functions and allows for a more accurate calculation of equilibrium spectral functions, than is possible directly from the one-particle Green function [Bulla {it et al.} Journal of Physics: Condensed Matter {bf 10}, 8365 (1998)], for example, within the numerical renormalization group method. In addition, the self-energy itself is a central quantity required in the dynamical mean field theory of strongly correlated lattice models. Here, we show how to generalize the self-energy method to the time-dependent situation for the prototype model of strong correlations, the Anderson impurity model . We use the equation of motion method to obtain closed expressions for the local Green function in terms of a time-dependent correlation self-energy, with the latter being given as a ratio of a two- and a one-particle time-dependent Green function. We benchmark this self-energy approach to time-dependent spectral functions against the direct approach within the time-dependent numerical renormalization group method. The self-energy approach improves the accuracy of time-dependent spectral function calculations, and, the closed form expressions for the Green function allow for a clear picture of the time-evolution of spectral features at the different characteristic time-scales. The self-energy approach is of potential interest also for other quantum impurity solvers for real-time evolution, including time-dependent density matrix renormalization group and continuous time quantum Monte Carlo techniques.
We develop an alternative time-dependent numerical renormalization group (TDNRG) formalism for multiple quenches and implement it to study the response of a quantum impurity system to a general pulse. Within this approach, we reduce the contribution of the NRG approximation to numerical errors in the time evolution of observables by a formulation that avoids the use of the generalized overlap matrix elements in our previous multiple-quench TDNRG formalism [Nghiem {em et al.,} Phys. Rev. B {bf 89}, 075118 (2014); Phys. Rev. B {bf 90}, 035129 (2014)]. We demonstrate that the formalism yields a smaller cumulative error in the trace of the projected density matrix as a function of time and a smaller discontinuity of local observables between quenches than in our previous approach. Moreover, by increasing the switch-on time, the time between the first and last quench of the discretized pulse, the long-time limit of observables systematically converges to its expected value in the final state, i.e., the more adiabatic the switching, the more accurately is the long-time limit recovered. The present formalism can be straightforwardly extended to infinite switch-on times. We show that this yields highly accurate results for the long-time limit of both thermodynamic observables and spectral functions, and overcomes the significant errors within the single quench formalism [Anders {em et al.}, Phys. Rev. Lett. {bf 95}, 196801 (2005); Nghiem {em et al.}, Phys. Rev. Lett. {bf 119}, 156601 (2017)]. This improvement provides a first step towards an accurate description of nonequilibrium steady states of quantum impurity systems, e.g., within the scattering states NRG approach [Anders, Phys. Rev. Lett. {bf 101}, 066804 (2008)].
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