We demonstrate that in Hamiltonian many-body systems at equilibrium, any kind of time dependent correlation function c(t) can always be expanded in a series of (complex) exponential functions of time when its Laplace transform C̃(z) has single poles. The characteristic frequencies can be identified as the eigenfrequencies of the correlation. This is done without introducing the concepts of fluctuating forces and memory functions, due to Mori and Zwanzig and extensively used in the literature in the last decades. Our method is based on a different projection technique in the Hilbert space S of the system and shows that appropriate approximations of the exponential series are related to the contraction of S to a finite, usually small, number of dimensions. The time dependence of correlation functions is always described in detail by a multiple-exponential functionality also at long times. This result is therefore also valid for correlation functions of many-body Hamiltonian systems for which a power-law dependence, observed in restricted time ranges and predicted to be the asymptotic one, can be considered at most as a useful approximate modeling of long-time behavior.
We demonstrate that in Hamiltonian many-body systems at equilibrium, any kind of time dependent correlation function c(t) can always be expanded in a series of (complex) exponential functions of time when its Laplace transform C̃(z) has single poles. The characteristic frequencies can be identified as the eigenfrequencies of the correlation. This is done without introducing the concepts of fluctuating forces and memory functions, due to Mori and Zwanzig and extensively used in the literature in the last decades. Our method is based on a different projection technique in the Hilbert space S of the system and shows that appropriate approximations of the exponential series are related to the contraction of S to a finite, usually small, number of dimensions. The time dependence of correlation functions is always described in detail by a multiple-exponential functionality also at long times. This result is therefore also valid for correlation functions of many-body Hamiltonian systems for which a power-law dependence, observed in restricted time ranges and predicted to be the asymptotic one, can be considered at most as a useful approximate modeling of long-time behavior.
We review various theoretical methods that have been used in recent years to calculate dynamical correlation functions of many-body systems. Time-dependent correlation functions and their associated frequency spectral densities are the quantities of interest, for they play a central role in both the theoretical and experimental understanding of dynamic properties. In particular, dynamic correlation functions appear in the fluctuation-dissipation theorem, where the response of a many-body system to an external perturbation is given in terms of the relaxation function of the unperturbed system, provided the disturbance is small. The calculation of the relaxation function is rather difficult in most cases of interest, except for a few examples where exact analytic expressions are allowed. For most of systems of interest approximation schemes must be used. The method of recurrence relation has, at its foundation, the solution of Heisenberg equation of motion of an operator in a many-body interacting system. Insights have been gained from theorems that were discovered with that method. For instance, the absence of pure exponential behavior for the relaxation functions of any Hamiltonian system. The method of recurrence relations was used in quantum systems such as dense electron gas, transverse Ising model, Heisenberg model, XY model, Heisenberg model with Dzyaloshinskii-Moriya interactions, as well as classical harmonic oscillator chains. Effects of disorder were considered in some of those systems. In the cases where analytical solutions were not feasible, approximation schemes were used, but are highly model-dependent. Another important approach is the numericallly exact diagonalizaton method. It is used in finite-sized systems, which sometimes provides very reliable information of the dynamics at the infinite-size limit. In this work, we discuss the most relevant applications of the method of recurrence relations and numerical calculations based on exact diagonalizations. The method of recurrence relations relies on the solution to the coefficients of a continued fraction for the Laplace transformed relaxation function. The calculation of those coefficients becomes very involved and, only a few cases offer exact solution. We shall concentrate our efforts on the cases where extrapolation schemes must be used to obtain solutions for long times (or low frequency) regimes. We also cover numerical work based on the exact diagonalization of finite sized systems. The numerical work provides some thermodynamically exact results and identifies some difficulties intrinsic to the method of recurrence relations.
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled to the self-consistent solution of the memory kernel has recently proven to be highly successful for the computation of nonequilibrium dynamical averages. Here, we extend this formalism to treat symmetrized equilibrium time correlation functions for the spin-boson model. Following the first paper in this series [A. Montoya-Castillo and D. R. Reichman, J. Chem. Phys. 144, 184104 (2016)], we use a Dyson-type expansion of the projected propagator to obtain a self-consistent solution for the memory kernel that requires only the calculation of normally evolved auxiliary kernels. We employ the approximate mean-field Ehrenfest method to demonstrate the feasibility of this approach. Via comparison with numerically exact results for the correlation function Czz(t)=Re⟨σz(0)σz(t)⟩, we show that the current scheme affords remarkable boosts in accuracy and efficiency over bare Ehrenfest dynamics. We further explore the sensitivity of the resulting dynamics to the choice of kernel closures and the accuracy of the initial canonical density operator.
Dynamic spin correlation functions 〈Six(t)Sjx〉 for the one-dimensional S=1/2 XX model H=-Jtsumi{SixSi+1x+SiySi $_{+1}^{\mathit{y}}\mathrm{}}$ are calculated exactly for finite open chains with up to N=10 000 spins. Over a certain time range the results are free of finite-size effects and thus represent correlation functions of an infinite chain (bulk regime) or a semi-infinite chain (boundary regime). In the bulk regime, the long-time asymptotic decay as inferred by extrapolation is Gaussian at T=\ensuremath{\infty}, exponential at 0T\ensuremath{\infty}, and power law (\ensuremath{\sim}${\mathit{t}}^{\mathrm{\ensuremath{-}}1/2}$) at T=0, in agreement with exact results. In the boundary regime, a power-law decay is obtained at all temperatures; the characteristic exponent is universal at T=0 (\ensuremath{\sim}${\mathit{t}}^{\mathrm{\ensuremath{-}}1}$) and at 0T\ensuremath{\infty}(\ensuremath{\sim}${\mathit{t}}^{\mathrm{\ensuremath{-}}3/2}$), but is site dependent at T=\ensuremath{\infty}. In the high-temperature regime (T/J\ensuremath{\gg}1) and in the low-temperature regime (T/J\ensuremath{\ll}1), crossovers between different decay laws can be observed in 〈Six(t)Sjx〉. Additional crossovers are found between bulk-tpe and boundary-type decay for i=j near the boundary, and between spacelike and timelike behavior for i\ensuremath{\ne}j.
We present new results on the time-dependent correlation functions ${\ensuremath{\Xi}}_{n}(t)=4〈{S}_{0}^{\ensuremath{\xi}}(t){S}_{n}^{\ensuremath{\xi}}〉$, $\ensuremath{\xi}=x,y$, at zero temperature of the one-dimensional S=21 isotropic XY model ($h=\ensuremath{\gamma}=0$) and of the transverse Ising (TI) model at the critical magnetic field ($h=\ensuremath{\gamma}=1$). Both models are characterized by special cases of the Hamiltonian $H=\ensuremath{-}J\ensuremath{\Sigma}{l}^{}[(1+\ensuremath{\gamma}){S}_{l}^{x}{S}_{l+1}^{x}+(1\ensuremath{-}\ensuremath{\gamma}){S}_{l}^{y}{S}_{l+1}^{y}+h{S}_{1}^{z}]$. We have derived exact results on the long-time asymptotic expansions of the autocorrelation functions ${\ensuremath{\Xi}}_{0}(0)$ and on the singularities of their frequency-dependent Fourier transforms ${\ensuremath{\Phi}}_{0}^{\ensuremath{\xi}\ensuremath{\xi}}(\ensuremath{\omega})$. We have also determined the latter functions by high-precision numerical calculations. The functions ${\ensuremath{\Phi}}_{0}^{\ensuremath{\xi}\ensuremath{\xi}}(\ensuremath{\omega})$, $\ensuremath{\xi}=x,y$, have singularities at the infinite sequence of frequencies $\ensuremath{\omega}=m{\ensuremath{\omega}}_{0}$, m=0,1,2,3,…, where ${\ensuremath{\omega}}_{0}=J$ for the XY model and ${\ensuremath{\omega}}_{0}=2J$ for the TI model. In the TI case, the leading singularities in ${\ensuremath{\varphi}}_{0}^{\mathrm{xx}}(\ensuremath{\omega})$ are alternately one-sided and two-sided power-law singularities, the first two of which (at $\ensuremath{\omega}=0,2J$) are divergent. The dominant singularities in the XY case are alternate one-sided power laws and two-sided power laws with logarithmic corrections, the first two of which (at $\ensuremath{\omega}=0,J$) are divergent. The singularities at higher frequencies in both models are finite and become increasingly weaker. We point out that the nonanalyticities at $\ensuremath{\omega}\ensuremath{\ne}0$ are intrinsic features of the discrete quantum chain and have therefore not been found in the context of a continuum analysis (Luttinger model). At least the most prominent features of our new results should be observable in low-temperature dynamical experiments on quasi-one-dimensional compounds such as the XY-like substances Cs2CoCl4 and PrCl3 and the S=21 Ising-like substance CsCoCl3${\mathrm{\ifmmode\cdot\else\textperiodcentered\fi{}}2\mathrm{H}}_{2}$O.
We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large Hilbert space is circumvented by approximating the positivity of the density matrix, order-by-order, in a way that keeps track of a limited set of correlation functions. In particular, the density-matrix description is replaced by a correlation matrix whose dimension is kept linear in system size, to all orders of the approximation. Unlike the conventional variational principle which provides an upper bound on the ground-state energy, in this approach one obtains a lower bound instead. By treating several one-dimensional spin 1/2 Hamiltonians, we demonstrate the ability of this approach to produce long-range correlations, and a ground-state energy that converges to the exact result. Possible extensions, including to higher-excited states are discussed.
We consider the relationship of the dual Lanczos transformation method, introduced in paper I, to the projection operator methods of Mori and Zwanzig for treating relaxation processes. It is shown that Mori’s memory function formalism and ‘‘generalized’’ Langevin description of relaxation processes represents a special case in the reversible limit of the ‘‘global’’ dual Lanczos transformation method. Unlike Mori’s memory function formalism, the present results are not limited to the description of autocorrelation functions for reversible systems. Our results apply to auto- and cross-correlation functions, as well as, the ensemble average of observables for both reversible and irreversible systems. In fact, we are able to construct a continued fraction representation of both auto- and cross-correlation functions. Introducing a ‘‘bath’’ dual Lanczos transformation scheme, we show that the first bath dual Lanczos projection gives rise to the Zwanzig projection operator method for constructing an equation of motion for a reduced distribution function. Additional bath dual Lanczos projections allow us to go beyond the usual results obtained in applications of the Zwanzig method.