We review an ab-initio method for calculating the dynamical structure function of an interacting many-body quantum system. The method consists in coupling a generalized integral transform approach with imaginary time Quantum Monte Carlo calculations. The strength of the method has been tested on the excitation spectrum of bulk atomic 4 He. The peculiar form of the kernel as a representation of the delta-function has allowed to minimize the ill-posedness of the integral transform inversion. In fact it has been possible to obtain, at a considerable degree of reliability, both position and width of the collective excitations in the maxon-roton region, as well as the second collective peak. What we stress here is the ability of such a 4-function-like kernel, for which one can control position and width, to maintain in the transformed space the characteristics of the collective structures. The application to the coherent and incoherent density excitation spectrum of liquid 4 He is discussed.
We review an ab-initio method for calculating the dynamical structure function of an interacting many-body quantum system. The method consists in coupling a generalized integral transform approach with imaginary time Quantum Monte Carlo calculations. The strength of the method has been tested on the excitation spectrum of bulk atomic 4 He. The peculiar form of the kernel as a representation of the delta-function has allowed to minimize the ill-posedness of the integral transform inversion. In fact it has been possible to obtain, at a considerable degree of reliability, both position and width of the collective excitations in the maxon-roton region, as well as the second collective peak. What we stress here is the ability of such a 4-function-like kernel, for which one can control position and width, to maintain in the transformed space the characteristics of the collective structures. The application to the coherent and incoherent density excitation spectrum of liquid 4 He is discussed.
An ab initio method for determining the dynamical structure function of an interacting many-body quantum system has been devised by combining a generalized integral transform method with quantum Monte Carlo (QMC) methods. A kernel has been found that (i) lets the transform be calculable with QMC methods and (ii) is a representation of the $\ensuremath{\delta}$ function, allowing an inversion of the transform with a much higher predictive power than the inverse Laplace transform. As a first application, the excitation spectrum of bulk atomic 4He has been computed, both in the low and intermediate momentum ranges. The peculiar form of the kernel allows us to predict, without using any model, both positions and widths of the collective excitations in the maxon-roton region, as well as the existence of the second collective peak. A prediction of the dispersion of the single-particle modes described by the incoherent part is also presented.
An ab-initio method for determining the dynamical structure function of an interacting many--body quantum system has been devised by combining a generalized integral transform method with Quantum Monte Carlo methods. As a first application, the coherent and, separately, the incoherent excitation spectrum of bulk atomic 4He has been computed, both in the low and intermediate momentum range. The peculiar form of the kernel in the integral transform of the dynamical structure function allows to predict, without using any model, both position and width of the collective excitations in the maxon--roton region, as well as the second collective peak. A prediction of the dispersion of the single--particle modes described by the incoherent part is also presented.
We present a method based on the path integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quantum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function.
We present a method based on the Path Integral Monte Carlo formalism for the calculation of ground-state time correlation functions in quantum systems. The key point of the method is the consideration of time as a complex variable whose phase δ acts as an adjustable parameter. By using high-order approximations for the quan-tum propagator, it is possible to obtain Monte Carlo data all the way from purely imaginary time to δ values near the limit of real time. As a consequence, it is possible to infer accurately the spectral functions using simple inversion algorithms. We test this approach in the calculation of the dynamic structure function S(q, ω) of two one-dimensional model systems, harmonic and quartic oscillators, for which S(q, ω) can be exactly calculated. We notice a clear improvement in the calculation of the dynamic response with respect to the common approach based on the inverse Laplace transform of the imaginary-time correlation function.
The ab initio path integral Monte Carlo (PIMC) approach is one of the most successful methods in quantum many-body theory. A particular strength of this method is its straightforward access to imaginary-time correlation functions (ITCFs). For example, the well-known density–density ITCF F(q, τ) allows one to estimate the linear response of a given system for all wave vectors q from a single simulation of the unperturbed system. Moreover, it constitutes the basis for the reconstruction of the dynamic structure factor S(q, ω)—a key quantity in state-of-the-art scattering experiments. In this work, we present analogous relations between the nonlinear density response in the quadratic and cubic order of the perturbation strength and generalized ITCFs measuring correlations between up to four imaginary-time arguments. As a practical demonstration of our new approach, we carry out simulations of the warm dense electron gas and find excellent agreement with previous PIMC results that had been obtained with substantially larger computational effort. In addition, we give a relation between a cubic ITCF and the triple dynamic structure factor S(q1, ω1; q2, ω2), which evokes the enticing possibility to study dynamic three-body effects on an ab initio level.
An accurate theoretical description of the dynamic properties of correlated quantum many-body systems, such as the dynamic structure factor S(q, ω), is important in many fields. Unfortunately, highly accurate quantum Monte Carlo methods are usually restricted to the imaginary time domain, and the analytic continuation of the imaginary-time density–density correlation function F(q, τ) to real frequencies is a notoriously hard problem. Here, it is argued that often no such analytic continuation is required because by definition, F(q, τ) contains the same physical information as does S(q, ω), only represented unfamiliarly. Specifically, it is shown how one can directly extract key information such as the temperature or quasi-particle excitation energies from the τ domain, which is highly relevant for equation-of-state measurements of matter under extreme conditions [T. Dornheim et al., Nat. Commun. 13, 7911 (2022)]. As a practical example, ab initio path-integral Monte Carlo results for the uniform electron gas (UEG) are considered, and it is shown that even nontrivial processes such as the roton feature of the UEG at low density [T. Dornheim et al., Commun. Phys. 5, 304 (2022)] are manifested straightforwardly in F(q, τ). A comprehensive overview is given of various useful properties of F(q, τ) and how it relates to the usual dynamic structure factor. In fact, working directly in the τ domain is advantageous for many reasons and opens up multiple avenues for future applications.