Diagrammatic Series Research Articles

Combinatorial summation of Feynman diagrams

Feynman’s diagrammatic series is a common language for a formally exact theoretical description of systems of infinitely-many interacting quantum particles, as well as a foundation for precision computational techniques. Here we introduce a universal framework for efficient summation of connected or skeleton Feynman diagrams for generic quantum many-body systems. It is based on an explicit combinatorial construction of the sum of the integrands by dynamic programming, at a computational cost that can be made only exponential in the diagram order on a classical computer and potentially polynomial on a quantum computer. We illustrate the technique by an unbiased diagrammatic Monte Carlo calculation of the equation of state of the 2D SU(N) Hubbard model in an experimentally relevant regime, which has remained challenging for state-of-the-art numerical methods.

General model of nonradiative excitation energy migration on a spherical nanoparticle with attached chromophores

Theory of multistep excitation energy migration within the set of chemically identical chromophores distributed on the surface of a spherical nanoparticle is presented. The Green function solution to the master equation is expanded as a diagrammatic series. Topological reduction of the series leads to the expression for emission anisotropy decay. The solution obtained behaves very well over the whole time range and it remains accurate even for a high number of the attached chromophores. Emission anisotropy decay depends strongly not only on the number of fluorophores linked to the spherical nanoparticle but also on the ratio of critical radius to spherical nanoparticle radius, which may be crucial for optimal design of antenna-like fluorescent nanostructures. The results for mean squared excitation displacement are provided as well. Excellent quantitative agreement between the theoretical model and Monte–Carlo simulation results was found. The current model shows clear advantage over previously elaborated approach based on the Padé approximant.

Energy flux and high-order statistics of hydrodynamic turbulence

We use the Dyson–Wyld diagrammatic technique to analyse the infinite series for the correlation functions of the velocity in hydrodynamic turbulence. We demonstrate the fundamental role played by the triple correlator of the velocity in determining the entire statistics of the hydrodynamic turbulence. All higher-order correlation functions are expressed through the triple correlator. This is shown through the suggested triangular re-summation of the infinite diagrammatic series for multi-point correlation functions. The triangular re-summation is the next logical step after the Dyson–Wyld line re-summation for the Green's function and the double correlator. In particular, it allows us to explain why the inverse cascade of the two-dimensional hydrodynamic turbulence is close to Gaussian. Since the triple correlator dictates the flux of energy $\varepsilon$ through the scales, we support the Kolmogorov-1941 idea that $\varepsilon$ is one of the main characteristics of hydrodynamic turbulence.

Evaluating Second-Order Phase Transitions with Diagrammatic Monte Carlo: Néel Transition in the Doped Three-Dimensional Hubbard Model

Diagrammatic MonteCarlo-the technique for the numerically exact summation of all Feynman diagrams to high orders-offers a unique unbiased probe of continuous phase transitions. Being formulated directly in the thermodynamic limit, the diagrammatic series is bound to diverge and is not resummable at the transition due to the nonanalyticity of physical observables. This enables the detection of the transition with controlled error bars from an analysis of the series coefficients alone, avoiding the challenge of evaluating physical observables near the transition. We demonstrate this technique by the example of the Néel transition in the 3D Hubbard model. At half filling and higher temperatures, the method matches the accuracy of state-of-the-art finite-size techniques, but surpasses it at low temperatures and allows us to map the phase diagram in the doped regime, where finite-size techniques struggle from the fermion sign problem. At low temperatures and sufficient doping, the transition to an incommensurate spin density wave state is observed.

GW space-time method: Energy band gap of solid hydrogen

We implement the $GW$ space-time method at finite temperatures, in which the Green's function $G$ and the screened Coulomb interaction $W$ are represented in the real space on a suitable mesh and in imaginary time in terms of Chebyshev polynomials, paying particular attention to controlling systematic errors of the representation. Having validated the technique by the canonical application to silicon and germanium, we apply it to the calculation of band gaps in hexagonal solid hydrogen with the bare Green's function obtained from density functional approximation and the interaction screened within the random phase approximation. The results, obtained from the asymptotic decay of the full Green's function without resorting to analytic continuation, suggest that the solid hydrogen above 150 GPa cannot adopt an orientationally ordered hexagonal-closed-pack structure due to its metallic behavior. The demonstrated ability of the method to store the full $G$ and $W$ functions in memory with sufficient accuracy is crucial for its subsequent extensions to include higher orders of the diagrammatic series by means of diagrammatic Monte Carlo algorithms.

Phonon transport in disordered alloys: A Multiple-scattering approach

I present a formalism to calculate the configuration-averaged lattice thermal conductivity for substitutional random alloys. The method is based on multiple-scattering approach which can capture the effect of disorder-induced configuration fluctuations on single-particle and two-particle phonon Green functions in random alloys. The randomness of the system is dealt within the augmented space theorem. This is combined with a generalized Feynman diagrammatic technique to extract various useful results in the form of mathematical expressions. I show the structure of all possible scattering diagrams up to the fourth order and subsequently illustrate how to obtain Dyson's equation from a resummation of the diagrammatic series. I also study how disorder scattering affects two-particle Green functions associated with thermal response. It was shown explicitly how the disorder scattering renormalizes both the phonon propagators as well as the heat currents. I derive the relation between these renormalized heat currents and the self-energy of the propagators. I have also studied a different class of scattering diagrams which are not related to the self-energy but rather to the vertex corrections. The configuration-averaging scheme is straightforward to apply to other relevant quantities such as joint density of states, thermal diffusivity, etc., for random alloys. The developed formalism is applied to a realistic ${\mathrm{Au}}_{1\ensuremath{-}x}{\mathrm{Fe}}_{x}$ binary alloy. The effect of disorder-induced corrections (as compared to the simple virtual crystal approximation) turns out to be appreciable in this alloy. The configuration-averaged lattice thermal conductivity for ${\mathrm{Au}}_{50}{\mathrm{Fe}}_{50}$ shows a quadratic behavior in low-temperature regime ($T\ensuremath{\le}30$ K), which increases smoothly to a $T$-independent saturated value at high $T$. Simulated thermal diffusivity $D(\ensuremath{\nu})$ helps to numerically estimate the mobility $\mathrm{edge}\phantom{\rule{0.28em}{0ex}}({\ensuremath{\nu}}_{c})$ which in turn evaluates the fraction of localized states. $D(\ensuremath{\nu})$ is found to decrease smoothly (almost linearly) in the high-$\ensuremath{\nu}$ range, which when fitted to ${({\ensuremath{\nu}}_{c}\ensuremath{-}\ensuremath{\nu})}^{\ensuremath{\alpha}}$ gives the critical $\mathrm{exponent}\phantom{\rule{0.28em}{0ex}}(\ensuremath{\alpha})$ to be 1.018 for ${\mathrm{Au}}_{50}{\mathrm{Fe}}_{50}$ alloy. This agrees fairly well with the scaling and other theories of Andersen localization.

Homotopic Action: A Pathway to Convergent Diagrammatic Theories.

The major obstacle preventing Feynman diagrammatic expansions from accurately solving many-fermion systems in strongly correlated regimes is the series slow convergence or divergence problem. Several techniques have been proposed to address this issue: series resummation by conformal mapping, changing the nature of the starting point of the expansion by shifted action tools, and applying the homotopy analysis method to the Dyson-Schwinger equation. They emerge as dissimilar mathematical procedures aimed at different aspects of the problem. The proposed homotopic action offers a universal and systematic framework for unifying the existing-and generating new-methods and ideas to formulate a physical system in terms of a convergent diagrammatic series. It eliminates the need for resummation, allows one to introduce effective interactions, enables a controlled ultraviolet regularization of continuous-space theories, and reduces the intrinsic polynomial complexity of the diagrammatic MonteCarlo method. We illustrate this approach by an application to the Hubbard model.

Dual boson diagrammatic Monte Carlo approach applied to the extended Hubbard model

In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations with the systematic account of non-local corrections in the Dual Boson theory by the diagrammatic Monte Carlo approach. It allows us to get a numerically exact solution of the dual boson theory at the two-particle local vertex level for the extended Hubbard model. We show that it can be efficiently applied to description of single particle observables in a wide range of interaction strengths. We compare our exact results for the self-energy with the ladder Dual Boson approach and determine a physical regime, where description of collective electronic effects requires more accurate consideration beyond the ladder approximation. Additionally, we find that the order-by-order analysis of the perturbative diagrammatic series for the single-particle Green's function allows to estimate the transition point to the charge density wave phase.

Screened activity expansion for the grand potential of a quantum plasma and how to derive approximate equations of state compatible with electroneutrality.

We consider a quantum multicomponent plasma made with S species of point charged particles interacting via the Coulomb potential. We derive the screened activity series for the pressure in the grand-canonical ensemble within the Feynman-Kac path integral representation of the system in terms of a classical gas of loops. This series is useful for computing equations of state for it is nonperturbative with respect to the strength of the interaction and it involves relatively few diagrams at a given order. The known screened activity series for the particle densities can be recovered by differentiation. The particle densities satisfy local charge neutrality because of a Debye-dressing mechanism of the diagrams in these series. We introduce a new general neutralization prescription, based on this mechanism, for deriving approximate equations of state where consistency with electroneutrality is automatically ensured. This prescription is compared to other ones, including a neutralization scheme inspired by the Lieb-Lebowitz theorem and based on the introduction of (S-1) suitable independent combinations of the activities. Eventually, we briefly argue how the activity series for the pressure, combined with the Debye-dressing prescription, can be used for deriving approximate equations of state at moderate densities, which include the contributions of recombined entities made with three or more particles.

High-precision numerical solution of the Fermi polaron problem and large-order behavior of its diagrammatic series

We introduce a simple determinant diagrammatic Monte Carlo algorithm to compute the ground-state properties of a particle interacting with a Fermi sea through a zero-range interaction. The fermionic sign does not cause any fundamental problem when going to high diagram orders, and we reach order $N=30$. The data reveal that the diagrammatic series diverges exponentially as $(-1/R)^{N}$ with a radius of convergence $R<1$. Furthermore, on the polaron side of the polaron-dimeron transition, the value of $R$ is determined by a special class of three-body diagrams, corresponding to repeated scattering of the impurity between two particles of the Fermi sea. A power-counting argument explains why finite $R$ is possible for zero-range interactions in three dimensions. Resumming the divergent series through a conformal mapping yields the polaron energy with record accuracy.

Correlations in non-Hermitian systems and diagram techniques for the steady state

In quantum many-body physics, perturbative expansions organized in diagrammatic series provide a systematic way of computing corrections to observables in the ground state or at thermal equilibrium. Though non-Hermitian systems are generally far from equilibrium, this work establishes that it is still possible to describe their steady-state by a diagrammatic expansion. Applying this framework to exceptional points, it is found that these are generically translated in momentum space due to correlation effects.

Linked cluster expansion of the many-body path integral

We develop an approach of calculating the many-body path integral based on the linked cluster expansion method. First, we derive a linked cluster expansion and we give the diagrammatic rules for calculating the free-energy and the pair distribution function $g(r)$ as a systematic power series expansion in the particle density. We also generalize the hypernetted-chain (HNC) equation for $g(r)$, known from its application to classical statistical mechanics, to a set of quantum HNC equations (QHNC) for the quantum case. The calculated $g(r)$ for distinguishable particles interacting with a Lennard-Jones potential in various attempted schemes of approximation of the diagrammatic series compares very well with the results of path integral Monte Carlo simulation even for densities as high as the equilibrium density of the strongly correlated liquid $^4$He. Our method is applicable to a wide range of problems of current general interest and may be extended to the case of identical particles and, in particular, to the case of the many-fermion problem.

Hubbard model on a triangular lattice: Pseudogap due to spin density wave fluctuations

We calculate the fermionic spectral function $A_k (\omega)$ in the spiral spin-density-wave (SDW) state of the Hubbard model on a quasi-2D triangular lattice at small but finite temperature $T$. The spiral SDW order $\Delta (T)$ develops below $T = T_N$ and has momentum ${ \bf K} = (4\pi/3,0)$. We pay special attention to fermions with momenta ${\bf k}$, for which ${\bf k}$ and ${\bf k} + {\bf K}$ are close to Fermi surface in the absence of SDW. At the mean field level, $A_k (\omega)$ for such fermions has peaks at $\omega = \pm \Delta (T)$ at $T < T_N$ and displays a conventional Fermi liquid behavior at $T > T_N$. We show that this behavior changes qualitatively beyond mean-field due to singular self-energy contributions from thermal fluctuations in a quasi-2D system. We use a non-perturbative eikonal approach and sum up infinite series of thermal self-energy terms. We show that $A_k (\omega)$ shows peak/dip/hump features at $T < T_N$, with the peak position at $\Delta (T)$ and hump position at $\Delta (T=0)$. Above $T_N$, the hump survives up to $T = T_p > T_N$, and in between $T_N$ and $T_p$ the spectral function displays the pseudogap behavior. We show that the difference between $T_p$ and $T_N$ is controlled by the ratio of in-plane and out-of-plane static spin susceptibilities, which determines the combinatoric factors in the diagrammatic series for the self-energy. For certain values of this ratio, $T_p = T_N$, i.e., the pseudogap region collapses. In this last case, thermal fluctuations are logarithmically singular, yet they do not give rise to pseudogap behavior. Our computational method can be used to study pseudogap physics due to thermal fluctuations in other systems.

Electron Transfer Methods in Open Systems.

Utilization of electron transfer methods for description of quantum transport is popular due to simplicity of the formulation and its ability to account for basic physics of electron exchange between the system and baths. At the same time, the necessity to go beyond simple golden rule-type expressions for rates was indicated in the literature and ad hoc formulations were proposed. Similarly, kinetic schemes for quantum transport beyond the usual second-order Lindblad/Redfield considerations were discussed. Here we utilize recently introduced the nonequilibrium Hubbard Green's function diagrammatic technique to analyze the construction of rates in open systems. We show that previous considerations for rates of second and fourth order can be obtained as a particular case of zero- and second-order Green's function diagrammatic series with bare diagrams. We discuss limitations of previous considerations, stress advantages of the Hubbard Green's function approach in constructing the rates, and indicate that standard dressing of the diagrams is a natural way to account for additional baths/degrees of freedom in the formulation of generalized expressions for the rates.

Strongly interacting Weyl semimetals: Stability of the semimetallic phase and emergence of almost free fermions

Using a combination of analytical arguments and state-of-the-art diagrammatic Monte Carlo simulations we show that the corrections to the dispersion in interacting Weyl semimetals are determined by the ultraviolet cutoff and the inverse screening length. If both of these are finite, then the diagrammatic series is convergent even in the low-temperature limit, which implies that the semimetallic phase remains stable. Meanwhile, the absence of a UV cutoff or screening results in logarithmic divergences at zero temperature. These results highlight the crucial impact of Coulomb interactions and screening, mediated e.g. trough the presence of parasitic bands, which are ubiquitous effects in real-world materials. Also, despite sizeable corrections from Coulomb forces, the contribution from the frequency dependent part of the self energy remains extremely small, thus giving rise to a system of effectively almost free fermions with a strongly renormalised dispersion.

Resummation of Diagrammatic Series with Zero Convergence Radius for Strongly Correlated Fermions.

We demonstrate that a summing up series of Feynman diagrams can yield unbiased accurate results for strongly correlated fermions even when the convergence radius vanishes. We consider the unitary Fermi gas, a model of nonrelativistic fermions in three-dimensional continuous space. Diagrams are built from partially dressed or fully dressed propagators of single particles and pairs. The series is resummed by a conformal-Borel transformation that incorporates the large-order behavior and the analytic structure in the Borel plane, which are found by the instanton approach. We report highly accurate numerical results for the equation of state in the normal unpolarized regime, and reconcile experimental data with the theoretically conjectured fourth virial coefficient.

Diagrammatic Monte Carlo procedure for the spin-charge transformed Hubbard model

Using a dual representation of lattice fermion models that is based on spin-charge transformation and fermionisation of the original description, I derive an algorithm for diagrammatic Monte Carlo simulation of strongly correlated systems. This scheme allows eliminating large expansion parameters, as well as large corrections to the density matrix that generally prevent diagrammatic methods from being efficient in this regime. As an example, I compute the filling factor for the Hubbard model at infinite onsite repulsion and compare the results to controllable data obtained from Numerical Linked Cluster Expansion. I find excellent agreement between the two methods, as well as rapid convergence of the diagrammatic series. I also report results for the momentum distribution and kinetic energy of the electrons.

Polynomial complexity despite the fermionic sign

It is commonly believed that in unbiased quantum Monte Carlo approaches to fermionic many-body problems, the infamous sign problem generically implies prohibitively large computational times for obtaining thermodynamic-limit quantities. We point out that for convergent Feynman diagrammatic series evaluated with a recently introduced Monte Carlo algorithm (see Rossi R., arXiv:1612.05184), the computational time increases only polynomially with the inverse error on thermodynamic-limit quantities.

Shifted-action expansion and applicability of dressed diagrammatic schemes

While bare diagrammatic series are merely Taylor expansions in powers of interaction strength, dressed diagrammatic series, built on fully or partially dressed lines and vertices, are usually constructed by reordering the bare diagrams, which is an a priori unjustified manipulation, and can even lead to convergence to an unphysical result [Kozik, Ferrero and Georges, PRL 114, 156402 (2015)]. Here we show that for a broad class of partially dressed diagrammatic schemes, there exists an action $S^{(\xi)}$ depending analytically on an auxiliary complex parameter $\xi$, such that the Taylor expansion in $\xi$ of correlation functions reproduces the original diagrammatic series. The resulting applicability conditions are similar to the bare case. For fully dressed skeleton diagrammatics, analyticity of $S^{(\xi)}$ is not granted, and we formulate a sufficient condition for converging to the correct result.

Green's-function formalism for waveguide QED applications

We present a quantum-field-theoretical framework based on path integrals and Feynman diagrams for the investigation of the quantum-optical properties of one-dimensional waveguiding structures with embedded quantum impurities. In particular, we obtain the Green's functions for a waveguide with an embedded two-level system in the single- and two-excitation sector for arbitrary dispersion relations. In the single excitation sector, we show how to sum the diagrammatic perturbation series to all orders and thus obtain explicit expressions for physical quantities such as the spectral density and the scattering matrix. In the two-excitation sector, we show that strictly linear dispersion relations exhibit the special property that the corresponding diagrammatic perturbation series terminates after two terms, again allowing for closed-form expressions for physical quantities. In the case of general dispersion relations, notably those exhibiting a band edge or waveguide cut-off frequencies, the perturbation series cannot be summed explicitly. Instead, we derive a self-consistent T-matrix equation that reduces the computational effort to that of a single-excitation computation. This analysis allows us to identify a Fano resonance between the occupied quantum impurity and a free photon in the waveguide as a unique signature of the few-photon nonlinearity inherent in such systems. In addition, our diagrammatic approach allows for the classification of different physical processes such as the creation of photon-photon correlations and interaction-induced radiation trapping - the latter being absent for strictly linear dispersion relations. Our framework can serve as the basis for further studies that involve more complex scenarios such as several and many-level quantum impurities, networks of coupled waveguides, disordered systems, and non-equilibrium effects.