An intricate interplay between superconductivity, pseudogap, and Mott transition, either bandwidth driven or doping driven, occurs in materials. Layered organic conductors cuprates offer two prime examples. We provide a unified perspective of this the two-dimensional Hubbard model within cellular dynamical mean-field theory on 2×2 plaquette using continuous-time quantum Monte Carlo method as impurity solver. Both at half filling finite doping, metallic normal state close to insulator is...

The pseudogap refers to an enigmatic state of matter with unusual physical properties found below a characteristic temperature T* in hole-doped high-temperature superconductors. Determining is critical for understanding this state. Here we study the simplest model correlated electron systems, Hubbard model, cluster dynamical mean-field theory find out whether can occur solely because strong coupling physics and short nonlocal correlations. We that sharp crossover between different regimes...

Superconductivity in the cuprates exhibits many unusual features. We study two-dimensional Hubbard model with plaquette dynamical mean-field theory to address these features and relate them other normal-state phenomena, such as pseudogap. Previous studies this method found that upon doping Mott insulator at low temperature a pseudogap phase appears. The low-temperature transition between correlated metal higher is first-order. A series of crossovers emerge along Widom line extension...

The properties of a phase with large correlation length can be strongly influenced by the underlying normal phase. We illustrate this studying half-filled two-dimensional Hubbard model using cellular dynamical mean-field theory continuous-time quantum Monte Carlo. Sharp crossovers in mechanism that favors antiferromagnetic correlations and corresponding local density states are observed. These occur at values interaction strength $U$ temperature $T$ controlled normal-state Mott transition.

Experiments have shown that the families of cuprate superconductors largest transition temperature at optimal doping also oxygen hole content [D. Rybicki et al., Nat. Commun. 7, 1-6 (2016)]. They a large charge-transfer gap [W. Ruan Sci. Bull. (Beijing) 61, 1826-1832 (2016)], quantity accessible in normal state, is detrimental to superconductivity. We solve three-band Hubbard model with cellular dynamical mean-field theory and show both these observations follow from model. Cuprates play...

Layered doped Mott insulators, such as the cuprates, show unusual temperature dependence of resistivity. Intriguingly, resistivity perpendicular to CuO$_2$ planes, $\rho_c(T)$, shows both metallic ($d\rho_c/dT > 0$) and semi-conducting ($d\rho_c/dT<0$) behavior. We shed light on this puzzle by calculating $\rho_c$ for two-dimensional Hubbard model within plaquette cellular dynamical mean-field theory strong-coupling continuous-time quantum Monte Carlo impurity solver. The temperature, $T$,...

Understanding the similarities and differences between adding or removing electrons from a charge-transfer insulator may provide insights about origin of electron-hole asymmetry found in cuprates. Here we study with cellular dynamical mean-field theory Emery model set regime, dope it either holes. We consider normal state only focus on doping evolution orbital character dopants nature doping-driven transition. Regarding dopants, an asymmetry: doped mostly enter copper orbitals, whereas holes...

Entanglement and information are powerful lenses to probe phases transitions in many-body systems. Motivated by recent cold atom experiments, which now able measure the corresponding information-theoretic quantities, we study Mott transition half-filled two-dimensional Hubbard model using cellular dynamical mean-field theory, focus on two key measures of quantum correlations: entanglement entropy a total mutual information. We show that they detect first-order nature transition, universality...

Abstract The recent and exciting discovery of superconductivity in the hole-doped infinite-layer nickelate Nd 1− δ Sr NiO 2 draws strong attention to correlated quantum materials. From a theoretical view point, this class unconventional superconducting materials provides an opportunity unveil physics hidden Here we study temperature doping dependence local spectrum as well charge, spin orbital susceptibilities from first principles. By using ab initio LQSGW+DMFT methodology, show that onsite...

The solution of a generalized impurity model lies at the heart electronic structure calculations with dynamical mean-field theory (DMFT). In strongly-correlated regime, method choice for solving is hybridization expansion continuous time quantum Monte Carlo(CT-HYB). Enhancements to CT-HYB algorithm are critical bringing new physical regimes within reach current computational power. Taking advantage fact that bottleneck in product hundreds matrices, we present optimizations based on...

The interaction-induced metal-insulator transition should be in the Ising universality class. Experiments on layered organic superconductors suggest that observed critical endpoint of first-order Mott belongs instead to a different To address this question, we use dynamical mean-field theory and cluster generalization is necessary account for short-range spatial correlations two dimensions. Such calculations can give information crossover effects, particular quantum ones, are not included...

The dynamical mean-field theory approach to the Hubbard model requires a method solve problem of quantum impurity in bath noninteracting electrons. Iterated perturbation (IPT) has proven its effectiveness as solver many cases interest. Based on general principles and comparisons with an essentially exact continuous-time Monte Carlo (CTQMC) solver, here we show that standard implementation IPT fails away from half-filling when interaction strength is much larger than bandwidth. We propose...

Electronic frustration and strong correlations may lead to large Seebeck coefficients. To understand this physics on general grounds, we compute the thermopower of one-band Hubbard model three-dimensional fcc lattice over whole range fillings for intermediate interaction strengths. Dynamical mean-field theory shows that when density approaches half-filling, at coupling exhibits a low-temperature coefficient $S$. The largest effect occurs as one $n=1$ from dopings where electronic is...

High-temperature superconductivity emerges in the CuO$_2$ plane upon doping a Mott insulator. To ascertain influence of physics plus short-range correlations, we solve three-band copper-oxide model charge-transfer regime using cellular dynamical mean-field theory with continuous-time quantum Monte Carlo as an impurity solver. We report normal and superconducting phase diagram this function doping, interaction strength temperature. Upon hole insulator, boundary between pseudogap correlated...

At the Mott transition, electron-electron interaction changes a metal, in which electrons are itinerant, to an insulator, localized. This phenomenon is central quantum materials. Here we contribute its understanding by studying two-dimensional Hubbard model at finite temperature with plaquette cellular dynamical mean-field theory. We provide exhaustive thermodynamic description of correlation-driven transition half-filled calculating pressure, charge compressibility, entropy, kinetic energy,...

The nearest-neighbor superexchange-mediated mechanism for ${d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ superconductivity in the one-band Hubbard model faces challenge that Coulomb repulsion can be larger than superexchange. To answer this question, we use cellular dynamical mean-field theory (CDMFT) with a continuous-time quantum Monte Carlo solver to determine superconducting phase diagram as function of temperature and doping on-site $U=9t$ $V=0,2t,4t$. In underdoped regime, $V$ increases CDMFT...

Layered organic superconductors of the BEDT family are model systems for understanding interplay Mott transition with superconductivity, magnetic order, and frustration, ingredients that essential to understand superconductivity also in cuprate high-temperature superconductors. Recent experimental studies on a hole-doped version compounds reveals an enhancement rapid crossover between two different conducting phases above superconducting dome. One these is Fermi liquid, other not. Using...

Recent quantum-gas microscopy of ultracold atoms and scanning tunneling the cuprates reveal new detailed information about doped Mott antiferromagnets, which can be compared with calculations. Using cellular dynamical mean-field theory, we map out antiferromagnetic (AF) phase two-dimensional Hubbard model as a function interaction strength $U$, hole doping $\delta$ temperature $T$. The N\'eel boundary is non-monotonic $U$ $\delta$. Frustration induced by second-neighbor hopping reduces order...

The recent and exciting discovery of superconductivity in the hole-doped infinite-layer nickelate Nd 1-{\delta} Sr {\delta} NiO 2 draws strong attention to correlated quantum materials. From a theoretical view point, this new class unconventional superconducting materials provides an opportunity unveil physics Here we study temperature doping dependence local spectrum as well charge, spin orbital susceptibilities from first principles. By using ab initio LQSGW+DMFT methodology, show that...

With the success of dynamical mean field theories, solvers for quantum-impurity problems have become an important tool numerical study strongly correlated systems. Continuous-time Quantum Monte Carlo sampling expansion in powers hybridization between ``impurity'' and bath provides a powerful solver when interactions are strong. Here we show that usual updates add or remove pair creation-annihilation operators rigorously not ergodic several classes broken-symmetries involve spatial...

The first indication of a pseudogap in cuprates came from sudden decrease NMR Knight shift at doping-dependent temperature $T^*(\delta)$. Since then, experiments have found phase transitions lower $T^*_\text{phase}(\delta)$. Using plaquette cellular dynamical mean-field for the square-lattice Hubbard model high temperature, where results are reliable, we show that $T^*(\delta)$ shares many features remarkable agreement with several experiments, including quantum critical behavior electronic...

Iron antimonide (FeSb$_2$) is a mysterious material with peculiar colossal thermopower of about $-45$ mV/K at 10 K. However, unified microscopic description this phenomenon far from being achieved. The understanding the electronic structure in details crucial identifying mechanism FeSb$_2$ thermopower. Combining angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations we find that spectrum consists two bands near Fermi energy: nondispersive strongly renormalized...

Tools of quantum information theory offer a new perspective to characterize phases and phase transitions in interacting many-body systems. The Hubbard model is the archetypal such systems can explain rich phenomena matter with minimal assumptions. Recent measurements entanglement-related properties this using ultracold atoms optical lattices hint that entanglement could provide key understanding open questions doped model, including remarkable pseudogap phase. These experimental findings...

Phase transitions and their associated crossovers are imprinted in the behavior of fluctuations. Motivated by recent experiments on ultracold atoms optical lattices, we compute thermodynamic density fluctuations $δN^2$ two-dimensional fermionic Hubbard model with plaquette cellular dynamical mean-field theory. To understand length scale these fluctuations, separate local from nonlocal contributions to $δN^2$. We determine effects particle statistics, interaction strength $U$, temperature $T$...