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We studied the dynamical spin susceptibility within the Hubbard model for hole-doped cuprates using cluster perturbation-based methods. Together with the one-electron spectral function, the two-particle response for 3 × 3 and 4 × 4 clusters are calculated and compared to each other. The results obtained are in qualitative agreement with the resonant inelastic neutron scattering and quantum Monte Carlo data. [ABSTRACT FROM AUTHOR]

This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory-a linear-scaling, massively parallel framework-as a viable solution. Detailed scrutiny of the DEC framework reveals its extensive applicability for large chemical systems, yet it also acknowledges inherent limitations. To mitigate these constraints, the cluster perturbation theory is presented as an effective remedy. Attention is then directed towards the CPS (D-3) model, explicitly derived from a CC singles parent and a doubles auxiliary excitation space, for computing excitation energies. The reviewed new algorithms for the CPS (D-3) method efficiently capitalize on multiple nodes and graphical processing units, expediting heavy tensor contractions. As a result, CPS (D-3) emerges as a scalable, rapid, and precise solution for computing molecular properties in large molecular systems, marking it an efficient contender to conventional CC models.

The physics of high- T c superconducting cuprates is obscured by the effect of strong electronic correlations. One way to overcome this problem is to seek an exact solution at least within a small cluster and expand it to the whole crystal. Such an approach is at the heart of cluster perturbation theory (CPT). Here, we developed CPT for the dynamic spin and charge susceptibilities (spin-CPT and charge-CPT), with the correlation effects explicitly taken into account by the exact diagonalization. We applied spin-CPT and charge-CPT to the effective two-band Hubbard model for the cuprates obtained from the three-band Emery model and calculated one- and two-particle correlation functions, namely, a spectral function and spin and charge susceptibilities. The doping dependence of the spin susceptibility was studied within spin-CPT and CPT-RPA, that is, the CPT generalization of the random phase approximation (RPA). In the underdoped region, both our methods resulted in the signatures of the upper branch of the spin excitation dispersion with the lowest excitation energy at the (π , π) wave vector and no presence of low-energy incommensurate excitations. In the high doping region, both methods produced a low energy response at four incommensurate wave vectors in qualitative agreement with the results of the inelastic neutron scattering experiments on overdoped cuprates. [ABSTRACT FROM AUTHOR]

This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory—a linear-scaling, massively parallel framework—as a viable solution. Detailed scrutiny of the DEC framework reveals its extensive applicability for large chemical systems, yet it also acknowledges inherent limitations. To mitigate these constraints, the cluster perturbation theory is presented as an effective remedy. Attention is then directed towards the CPS (D-3) model, explicitly derived from a CC singles parent and a doubles auxiliary excitation space, for computing excitation energies. The reviewed new algorithms for the CPS (D-3) method efficiently capitalize on multiple nodes and graphical processing units, expediting heavy tensor contractions. As a result, CPS (D-3) emerges as a scalable, rapid, and precise solution for computing molecular properties in large molecular systems, marking it an efficient contender to conventional CC models.

To explain the low frequencies of quantum oscillations observed in lightly doped cuprates, we consider the two-dimension Hubbard model supplemented with a perpendicular magnetic field. For large Hubbard repulsions, the electron spectrum is investigated using the cluster perturbation theory. The obtained frequencies of magnetic oscillations at small deviations from half-filling are close to those observed experimentally, F ≈ 500 T. They stem from small Fermi surface pockets located in the nodal regions of the Brillouin zone. The pockets are formed by Fermi arcs and less intensive segments, which make the pockets nearly circular. [ABSTRACT FROM AUTHOR]

We study the impact of the Rashba spin-orbit coupling (RSOC) on the stability of charge-density wave (CDW) in systems with large electron-phonon coupling (EPC). Here, the EPC is considered in the framework of the Holstein model at the half-filled square lattice. We obtain the phase diagram of the Rashba-Holstein model using the Hartree-Fock mean-field theory, and identify the boundaries of the CDW and Rashba metal phases. We notice that the RSOC disfavors the CDW phase, driving the system to a correlated Rashba metal. Also, we employ a cluster perturbation theory (CPT) approach to investigate the phase diagram beyond the Hartree-Fock approximation. The quantum correlations captured by CPT indicate that the RSOC is even more detrimental to CDW than previously anticipated. That is, the Rashba metal region is observed to be expanded in comparison to the mean-field case. Additionally, we investigate pairing correlations, and the results further strengthen the identification of critical points., (© 2024 IOP Publishing Ltd.)

In the framework of the cluster perturbation theory for the 2D Hubbard and Hubbard-Holstein models at low hole doping, we have studied the effect of local and short-range correlations in strongly correlated systems on the anomalous features in the electronic spectrum by investigating the fine structure of quasiparticle bands. Different anomalous features of spectrum are obtained as the result of intrinsic properties of strongly correlated electron and polaron bands in the presence of short-range correlations. Particularly, features similar to the electron-like Fermi-pockets of cuprates at hole doping p ∼ 0.1 are obtained without ad hoc introducing a charge density wave order parameter within the Hubbard model in a unified manner with other known peculiarities of the pseudogap phase like Fermi-arcs, pockets, waterfalls, and kink-like features. The Fermi surface is mainly formed by dispersive quasiparticle bands with large spectral weight, formed by coherent low-energy exications. Within the Hubbard-Holstein model at moderate phonon frequencies, we show that modest values of local electron-phonon interaction are capable of introducing low-energy kink-like features and affecting the Fermi surface by hybridization of the fermionic quasiparticle bands with the Franck-Condon resonances. [ABSTRACT FROM AUTHOR]

Recently solvers for the Anderson impurity model (AIM) working directly on the real-frequency axis have gained much interest. A simple and yet frequently used impurity solver is exact diagonalization (ED), which is based on a discretization of the AIM bath degrees of freedom. Usually, the bath parameters cannot be obtained directly on the real-frequency axis, but have to be determined by a fit procedure on the Matsubara axis. In this work we present an approach where the bath degrees of freedom are first discretized directly on the real-frequency axis using a large number of bath sites ( ≈ 50 ). Then, the bath is optimized by unitary transformations such that it separates into two parts that are weakly coupled. One part contains the impurity site and its interacting Green's functions can be determined with ED. The other (larger) part is a non-interacting system containing all the remaining bath sites. Finally, the Green's function of the full AIM is calculated via coupling these two parts with cluster perturbation theory. [ABSTRACT FROM AUTHOR]

This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory-a linear-scaling, massively parallel framework-as a viable solution. Detailed scrutiny of the DEC framework reveals its extensive applicability for large chemical systems, yet it also acknowledges inherent limitations. To mitigate these constraints, the cluster perturbation theory is presented as an effective remedy. Attention is then directed towards the CPS (D-3) model, explicitly derived from a CC singles parent and a doubles auxiliary excitation space, for computing excitation energies. The reviewed new algorithms for the CPS (D-3) method efficiently capitalize on multiple nodes and graphical processing units, expediting heavy tensor contractions. As a result, CPS (D-3) emerges as a scalable, rapid, and precise solution for computing molecular properties in large molecular systems, marking it an efficient contender to conventional CC models., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2023 Corzo, Hillers-Bendtsen, Barnes, Zamani, Pawłowski, Olsen, Jørgensen, Mikkelsen and Bykov.)

We study the two-dimensional ultracold Bose gas in optical lattice. We use cluster perturbation theory based on Hubbard X-operators to calculate the spectral function and phase diagram of Bose-Hubbard model which is minimal model to describe behavior of ultracold gases in optical lattices. We have analyzed spectral properties of spinless bosons in a square lattice taking into account the short-range correlation. [ABSTRACT FROM AUTHOR]

Cluster perturbation theory is used to calculate band structure, spectral functions, Fermi surface, and spin and charge susceptibilities for the two-orbital model of iron pnictides with the on-site multiorbital Hubbard interactions. Susceptibilities are calculated within the approximation combining the cluster perturbation theory for the self-energy corrections and the random-phase approximation (RPA) for the vertex renormalizations. Calculations for the small values of Hubbard repulsion U ≤ 2 eV confirm that the rigid band approximation and RPA for the spin and charge susceptibilities are suitable approaches for the case of weak interactions. [ABSTRACT FROM AUTHOR]

The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed. [ABSTRACT FROM AUTHOR]

Within a new norm-conserving approach to the cluster perturbation theory (CPT) for the 2d Hubbard model we study the effect of the cluster size and shape on the electronic structure. We have compared two type of clusters, 4-cluster (2×2) and 5-cluster (cruciform of 5 atoms). With 4-cluster we can treat exactly the first and second neighbours correlations, C and C. With 5-cluster the third neighbour correlations C are also treated exactly. The band structure in the CPT with 4- and 5-clusters differs remarkably. The quasiparticle spectral weight map for 5-clusters is very similar to the Quantum Monte Carlo (QMC) and the variational CPT data. With increasing doping, small hole Fermi surface transforms into conventional Fermi-liquid type large Fermi surface through Lifshitz quantum phase transitions. [ABSTRACT FROM AUTHOR]

We consider the doping dependence of the normal and superconducting properties of LaSrCuO in the low energy effective model based on the ab initio LDA+GTB calculations. We have found that two quantum phase transitions (QPT) of the Lifshitz type correspond well to the experimental phase diagram. For superconducting state, we have considered both magnetic and phonon mechanisms of pairing. Finally, we compare the true Fermi surface and the spectral intensity map seen in ARPES within a new norm conserving cluster perturbation theory (NC-CPT). [ABSTRACT FROM AUTHOR]

We extend cluster perturbation theory to quantum spin systems. As an application, we calculate the spectral function and the density of states of one-particle excitations of a chain of spin-1/2 particles with alternating exchange interaction. [ABSTRACT FROM AUTHOR]

Abstract: The carrier-density dependence of the photoemission spectrum of the Holstein many-polaron model is studied using cluster perturbation theory combined with an improved cluster diagonalization by Chebychev expansion. [Copyright &y& Elsevier]