We present the nonequilibrium implementation of the two-particle self-consistent (TPSC) approach, which has been shown to provide a reliable equilibrium description of interacting lattice systems in the weak- and intermediate-correlation regime. This method captures the effects of local and nonlocal correlations in two- and higher-dimensional systems and satisfies the Mermin-Wagner theorem. We demonstrate the versatility of nonequilibrium TPSC with calculations of the time-dependent spin and charge response functions and the evolution of effective temperatures extracted from different correlation functions, after interaction ramps in the two-dimensional Hubbard model.
We present the nonequilibrium implementation of the two-particle self-consistent (TPSC) approach, which has been shown to provide a reliable equilibrium description of interacting lattice systems in the weak- and intermediate-correlation regime. This method captures the effects of local and nonlocal correlations in two- and higher-dimensional systems and satisfies the Mermin-Wagner theorem. We demonstrate the versatility of nonequilibrium TPSC with calculations of the time-dependent spin and charge response functions and the evolution of effective temperatures extracted from different correlation functions, after interaction ramps in the two-dimensional Hubbard model.
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium settings, the effect of nonlocal correlations on dynamical phase transitions, prethermalization phenomena, and trapping in metastable states is not well understood. In this paper, we introduce a dynamical mean field theory (DMFT) extension to the nonequilibrium two-particle self-consistent (TPSC) approach, which allows to perform nonequilibrium simulations capturing short- and long-ranged nonlocal correlations in the weak-, intermediate-, and strong-correlation regimes. The method self-consistently computes local spin and charge vertices, from which a momentum-dependent self-energy is constructed. Replacing the local part of the self-energy by the DMFT result within this self-consistent scheme provides an improved description of local correlation effects. We explain the details of the formalism and the implementation, and demonstrate the versatility of DMFT+TPSC with interaction quenches and dimensional crossovers in the Hubbard model.
In systems of indistinguishable particles, correlations between the quantum degrees of freedom can give rise to collective modes where particles behave coherently together over some correlation length and time, thereby forming quasiparticles. One example of such quasiparticle would be the π-ton [66], describing the binding of two particle-hole pairs via the exchange of momentum corresponding to the antiferromagnetic (AFM) wave vector. These quasiparticles would emerge in the vicinity of an AFM ordering instability [66, 119, 120] and nonlocal correlations are crucial to describe them. Especially, in systems out of equilibrium, nonlocality can give rise to prethermal states wherein the distribution function can be momentum-dependent [92, 119], and nonthermal exotic physics can be observed and manipulated [40, 68, 79, 84, 93, 132, 147, 157–159]. To be able to model and simulate systems out of equilibrium is a challenge. A few numerical methods such as nonequilibrium Dynamical Mean Field Theory (DMFT) [44] have been used extensively [5]. Nonequilibrium DMFT is designed to treat nonperturbatively the local time-dependent single-particle correlations. Since phenomena such as quantum criticality, high-Tc superconductivity or the creation of π-tons via light-matter coupling stem from nonlocal two-particle correlations, one needs to resort to diagrammatic extensions to DMFT [103] and other methods to effectively describe them, such as the post-processing DMFT treatment of vertex corrections, which will be introduced. The Two-Particle Self-Consistent approach (TPSC) and its variants figure among those methods that include nonlocal two-particle and single-particle correlations in a self-consistent way [121, 122]. TPSC and its variants have the ability to capture the effect of the growing spin fluctuations (paramagnons) in the self-energy when close to amagnetic phase transition leading to the breakdown of the Fermi-liquid quasiparticles at the Fermi level: this would mark the onset of a pseudo-gap [145, 152]. It fulfils the Mermin-Wagner theorem in two dimensions, the Pauli principle, and various two-particle local sum-rules [152]. In the works embodied in this thesis, numerical methods have been designed to access nonequilibrium regimes, by changing model parameters across time, allowing for nonlocal correlations to be properly included. With these new algorithms at hand, the π-tons were studied in the optical conductivity and magnetic response [119, 120] as well as spin and charge fluctuations in the 2D and 3D single-band Hubbard model [121, 122]. It is demonstrated by means of those methods that nonlocal two-particle vertex corrections can underpin prethermal states and could generate transient nonthermal states such as low-energy charge excitations associated with nonthermal negative temperatures. It is also shown that states lying close to the Fermi level control the thermalization timescale and that lattice hopping quenches changing the unit-cell dimensionality could allow one to play around with the charge and spin scattering channels.
The two-particle self-consistent approach (TPSC) is a method for the one-band Hubbard model that can be both numerically efficient and reliable. However, TPSC fails to yield physical results deep in the renormalized classical regime of the bidimensional Hubbard model where the spin correlation length becomes exponentially large. We address the limitations of TPSC with improved approaches that we call TPSC+ and TPSC+SFM (spin fluctuation mediated). In this work, we show that these improved methods satisfy the Mermin-Wagner theorem and the Pauli principle. We also show that they are valid in the renormalized classical regime of the two-dimensional Hubbard model, where they recover a generalized Stoner criterion at zero temperature in the antiferromagnetic phase. We discuss some limitations of the TPSC+ approach with regards to the violation of the f-sum rule and conservation laws, which are solved within the TPSC+SFM framework. Finally, we benchmark the TPSC+ and TPSC+SFM approaches for the one-band Hubbard model in two dimensions and show how they have an overall better agreement with available diagrammatic Monte Carlo results than the original TPSC approach.
Theoretical methods that are accurate for both short-distance observables and long-wavelength collective modes are still being developed for the Hubbard model. Here, we benchmark an approach that combines dynamical mean-field theory (DMFT) observables with the two-particle self-consistent theory (TPSC). This offers a way to include non-local correlations in DMFT while also improving TPSC. The benchmarks are published diagrammatic quantum Monte Carlo results for the two-dimensional square lattice Hubbard model with nearest-neighbor hopping. This method (TPSC+DMFT) is relevant for weak to intermediate interaction, satisfies the local Pauli principle, and allows us to compute a spin susceptibility that satisfies the Mermin-Wagner theorem. The DMFT double occupancy determines the spin and charge vertices through local spin and charge sum rules. The TPSC self-energy is also improved by replacing its local part with the local DMFT self-energy. With this method, we find improvements for both spin and charge fluctuations and for the self-energy. We also find that the accuracy check developed for TPSC is a good predictor of deviations from benchmarks for this model. TPSC+DMFT can be used in regimes where quantum Monte Carlo is inaccessible. In addition, this method paves the way to multiband generalizations of TPSC that could be used in advanced electronic structure codes that include DMFT.
We study the spin and charge fluctuations of the extended Hubbard model with on-site interaction U and first neighbor interaction V on the two-dimensional square lattice in the weak to intermediate coupling regime. We propose an extension of the two-particle self-consistent approximation that includes the effect of functional derivatives of the pair-correlation functions on irreducible spin and charge vertices. These functional derivatives were ignored in our previous work. We evaluate them assuming particle-hole symmetry. The resulting theory satisfies conservation laws and the Mermin-Wagner theorem. Our current results are in much better agreement with benchmark quantum Monte Carlo results. This theory allows us to reliably determine the crossover temperatures toward renormalized-classical regimes, and hence, the dominant instability as a function of U and V. We have considered fillings n=1 and n=0.75. Either spin or charge fluctuations can dominate. The wave vector is self-determined by the approach.
We investigate the two-dimensional Hubbard model using a real-frequency implementation of the TPSC+DMFT approach. This hybrid method combines the nonlocal correlations captured by the two-particle self-consistent (TPSC) approach with the local dynamical correlations of dynamical mean field theory (DMFT). The results demonstrate that TPSC+DMFT effectively describes pseudogap physics and nonlocal fluctuations in the moderately correlated regime, while also reproducing the Mott insulating state at larger interaction strengths. For doped Mott insulators, we find that TPSC+DMFT captures the evolution of Fermi pockets into Fermi arcs, consistent with the results from cluster DMFT and photoemission studies. These findings highlight the capability of TPSC+DMFT to bridge the gap between weak and strong coupling physics in Hubbard models, providing insights into spin and charge fluctuations, as well as their role in the pseudogap formation.