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arXiv:2202.05378

Theory of perturbatively nonlinear quantum transport II: Hilbert space truncation, gauge invariance, and second order transport in a spatially uniform, time-varying electric field

Varga Bonbien, Aurélien Manchon

Published Feb 11, 2022• 0 citations
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Abstract

This article is the second of a trilogy that addresses the perturbative response of general quantum systems, with possibly nontrivial ground state geometry, beyond linear order. Here, we establish concise, general formulae for second order response to a spatially uniform, time-varying electric field in the velocity gauge that are $\textit{manifestly}$ free of static limit spurious divergences. We first discuss general quantum evolution in a curved space, then detail how such a situation is a natural byproduct of Hilbert space truncation, and point out crucial subtleties associated with the resulting finite curvatures. We then present a geometric perspective of the two popular gauges often used in quantum transport theories, the velocity gauge and the length gauge, and discuss how they, taking truncation-induced curvature effects into account, naturally lead to the same results in spite of the truncation. We highlight subtle formal discrepancies in the literature. Finally, we provide a general scheme for removing static limit spurious divergences in the velocity gauge $\textit{without}$ frequency expansions and present concise and comprehensive Green's function formulae for responses up to second order. As an application of specific aspects of our theory, second order charge current responses in selected cases are analyzed in parts I and III.

DOI
10.48550/arxiv.2202.05378

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•Jan 1, 2017•1 citation
This article is the second of a trilogy that addresses the perturbative response of general quantum systems, with possibly nontrivial ground state geometry, beyond linear order. Here, we establish concise, general formulae for second order response to a spatially uniform, time-varying electric field in the velocity gauge that are manifestly\textit{manifestly}manifestly free of static limit spurious divergences. We first discuss general quantum evolution in a curved space, then detail how such a situation is a natural byproduct of Hilbert space truncation, and point out crucial subtleties associated with the resulting finite curvatures. We then present a geometric perspective of the two popular gauges often used in quantum transport theories, the velocity gauge and the length gauge, and discuss how they, taking truncation-induced curvature effects into account, naturally lead to the same results in spite of the truncation. We highlight subtle formal discrepancies in the literature. Finally, we provide a general scheme for removing static limit spurious divergences in the velocity gauge without\textit{without}without frequency expansions and present concise and comprehensive Green's function formulae for responses up to second order. As an application of specific aspects of our theory, second order charge current responses in selected cases are analyzed in parts I and III.
This article is the first of a trilogy that addresses various aspects of the perturbative response of general quantum systems, with possibly nontrivial ground state geometry, beyond linear order. Here, we use group theoretical considerations to investigate the structure of retarded correlators, and demonstrate how they decompose according to irreducible representations of a `time-reversal group' and relevant permutation groups, with the former probing dissipative and time-reversal properties, and the latter discerning configurational properties -- longitudinal, transverse and their generalizations. We establish second order fluctuation-dissipation and fluctuation-reaction theorems, and connect them to well-known second order transport effects such as the shift and injection currents. Exploiting the Schur-Weyl duality between irreducible representations of general linear groups and irreducible representations of permutation groups, we show how to decide which terms in the decomposition based on the latter can be supported by different crystals described via the 32 point groups, and perform the full point group classification for rank 3 and 4 polar and axial tensors. Our results provide a formal basis for the extraction of uniquely differing physical effects from retarded correlators. Applications to second order charge current responses in selected cases are given in part III.
We develop a geometric perturbation theory of Bloch states for perturbations coupling via the interband Berry connection. The gauge-invariant Bargmann trace builds the dressed dispersion and connection order by order as a hierarchy Q(N)Q^{(N)}Q(N), starting with the quantum geometric tensor. Higher members encode multiband geometry beyond the quantum metric and Berry curvature. Connected amplitudes control vertex-order corrections, while strict-order corrections reduce to disconnected products. For a uniform electric field we find the fully coherent, purely geometric sector of the third-order response.
The quantum geometric tensor and quantum Fisher information have recently been shown to provide a unified geometric description of the linear response of many-body systems. However, a similar geometric description of higher-order perturbative phenomena including nonlinear response in generic quantum systems is lacking. In this work, we develop a general framework for the time-dependent quantum geometry of many-body systems by treating external perturbing fields as coordinates on the space of density matrices. We use the Bures distance between the initial and time-evolved density matrix to define geometric quantities through a perturbative expansion. To lowest order, we derive a time-dependent generalization of the Bures metric related to the spectral density of linear response functions, unifying previous results for the quantum metric in various limits and providing a geometric interpretation of Fermi’s golden rule. At next order in the expansion, we define a time-dependent Bures-Levi-Civita connection for general many-body systems. We show that the connection is the sum of one contribution that is related to a second-order nonlinear response function, and a second contribution that captures the higher geometric structure of first-order perturbation theory. We show that in the quasistatic, zero-temperature limit for noninteracting fermions, this Bures connection reduces to the known expression for band-theoretic Christoffel symbols. Our work provides a systematic framework to explore many-body quantum geometry beyond the quantum metric and highlights how higher-order correlation functions can probe this geometry.
We perform a perturbative analysis for the nonequilibrium Green's functions of the spinless Falicov-Kimball model in the presence of an arbitrary external time-dependent but spatially uniform electric field. The conduction-electron self-energy is found from a strictly truncated second-order perturbative expansion in the local electron-electron repulsion UUU. We examine the current at half-filling and compare to both the semiclassical Boltzmann equation and exact numerical solutions for the contour-ordered Green's functions from a transient-response formalism (in infinite dimensions) on the Kadanoff-Baym-Keldysh contour. We find that a strictly truncated perturbation theory in the two-time formalism cannot reach the long-time limit of the steady state; instead, it illustrates pathological behavior for times larger than approximately 2∕U2∕U2∕U.
In this thesis, certain aspects of time-dependent quantum transport properties in nanoscale structures are investigated using the non-equilibrium Green’s function(NEGF). For the transient behaviors of the electric current and heat current after a quantum quench, the exact analytical solution beyond the wide band limit (WBL) is obtained for the first time which paves a way to simulate realistic physical systems. The time-dependent thermoelectric effects are evaluated based on this general solution and it is shown that the time-dependent thermopower is significantly enhanced in the transient regime. By taking initial correlation into account, the combined Caroli and Cini scheme in quantum transport is proposed and its exact solution beyond WBL is derived for the first time as well. Furthermore, besides the average electric current, a current conserving and gauge invariant formalism for the total electric current operator is established at equilibrium state with the help of the electric displacement current operator formulated by taking the Coulomb interaction into account at the operator level. By means of the NEGF and the scattering matrix theory (SMT), a current conserving theory for equilibrium noise power at finite frequencies is obtained which solves one of the fundamental problems in quantum transport. A generalized equilibrium fluctuation-dissipation theorem is presented. Moreover, the entanglement entropy \nfluctuation and its distribution are investigated by introducing the entanglement entropy operator. The essential feature of the entanglement entropy generated by quantum transport is that it is a stochastic quantity whose fluctuation and distribution can be obtained from the generating function (GF). Combining the NEGF with the Grassmann algebras, it is found that the GF of entanglement \nentropy can be expressed in terms of the lesser Green’s function of the subsystem. The general relation connecting the full counting statistics (FCS) of charge transfer with the GF of entanglement entropy is found which indicates that, from the experimental point of view, the entanglement entropy fluctuation can be measured indirectly. As an illustration of the general theoretical framework of entanglement entropy fluctuation, the quantum point contact (QPC) system as well as the quantum dot (QD) system are studied. It is shown that for a QPC under dc bias, the entanglement entropy is maximized and fluctuationless when the transmission coefficient T is one-half. For the quantum dot system, at short times, a universal scaling relation among transient peak values of cumulants of entanglement entropy is shown.