We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity model, where the non-local components of the correlation potential remain minimal. This method comes at a large benefit, as the environment used in the quantum embedding approach is described by propagating correlated electrons and hence offers a polynomial increase $O(N^4)$ of the number of degrees of freedom for the embedding mapping without adding bath sites. We report that quantum impurity models with as few as 3 bath sites can reproduce both the Mott transition and the Kondo physics, thus opening a more accessible route to the description of time-dependent phenomena. Finally, we obtain excellent agreement for dynamical magnetic susceptibilities, poising this approach as a candidate to describe 2-particle excitations such as excitons in correlated systems. We expect that our approach will be highly beneficial for the implementation of embedding algorithms on quantum computers, as it allows for a fine description of the correlation in materials with a reduced number of required qubits.
We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase-approximation. The method is applied to the 3d transition metals and a perovskite (SrVO_3). We also optimize the Wannier functions by unitary transformation so that U is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of maximally localized Wannier functions. This scheme can be implemented with any basis, and thus allows us to perform the constrained calculation with plane-wave-based electronic-structure codes. We apply the developed method to the evaluation of the onsite interaction of 3d transition-matal series. The results are discussed using a heuristic formula for screened Cou…
We build symmetry adapted maximally localized Wannier states, and construct the low energy tight binding model for the four narrow bands of the twisted bilayer graphene. We do so when the twist angle is commensurate, near the `magic' value, and the narrow bands are separated from the rest of the bands by energy gaps. On each layer and sublattice, every Wannier state has three peaks near the triangular Moire lattice sites. However, each Wannier state is localized and centered around a site of the honeycomb lattice that is dual to the triangular Moire lattice. Space group and the time reversal s…
Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic potentials of arbitrary form. As opposed to relatively complex numerical minimization approaches that may return somewhat different results depending on implementation and running conditions, this computationally straightforward method guarantees a unique (and optimal) result on each run. These features make it a useful vehicle for evaluation of Hubbard interact…
We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is made available and results are discussed for SrVO$_3$, Sr$_2$IrO$_4$ (including spin-orbit coupling), LaFeAsO, and FeSb$_2$.
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant bands around the Fermi level: i) a d-p model that includes atomic-like orbitals corresponding to both Mn(d) and O(p) states in the TB basis, and ii) an effective e_g model that includes only two e_g-like Wannier functions per Mn site. We first establish the effect of the Jahn-Teller distortion within the d-p model, and then compare the TB representations fo…
Recently, two-dimensional band insulators with a topologically nontrivial (almost) flat band has been studied extensively, which can realize integer and fractional quantum Hall effect in a system without an orbital magnetic field. Realizing a topological flat band generally requires longer range hoppings in a lattice Hamiltonian. It is natural to ask what is the minimal hopping range required.% for a topological flat-band Hamiltonian. In this paper, we prove that the mean hopping range of the flat-band Hamiltonian with Chern number $C_1$ and total number of bands $N$ has a universal lower boun…
Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of approximation for the exchange-correlation kernel. These include conventional density functional theory (DFT) with and without additional on-site Hubbard U term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a complete set of TB parameters which should serve as guidance for more el…
Maximally localized Wannier functions (MLWFs) based on Kohn-Sham band-structures provide a systematic way to construct realistic, materials specific tight-binding models for further theoretical analysis. Here, we construct MLWFs for the Mn e_g bands in LaMnO_3, and we monitor changes in the MLWF matrix elements induced by different magnetic configurations and structural distortions. From this we obtain values for the local Jahn-Teller and Hund's rule coupling strength, the hopping amplitudes between all nearest and further neighbors, and the corresponding reduction due to the GdFeO_3-type dist…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively localized Wannier functions which extend the method of Marzari and Vanderbilt in two important ways. First, our method allows us to focus on localizing a subset of orbitals of interest. Second, our method allows us to fix centers of these orbitals, and ensure the preservation of the point-group symmetry. These characteristics are important when Wannier functions ar…
We have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a standard quantum chemistry code. Here we use density functional theory (DFT). We transformed the one-electron structure into an impurity Hamiltonian by using maximally localized Wannier functions (MLWF). Hence, we have developed a method to study the Kondo effect in systems based on an initial one-electron calculation. We have applied our methodology to a copper…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave functions from such GW calculations can be used within this Wannier framework. These Wannier functions can be used to interpolate the many-body band structure from the coarse mesh of Brillouin zone points on which it is known from the initial calculation to the usual symmetry lines, and we demonstrate that this procedure is accurate and efficient for the self-consis…
We have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14, 2745 (2002)] and applied it to the study of Co substitutional impurities in bulk copper as well as to the Cu (111) surface. In the Co impurity case, we have reduced the problem to the Co d-electrons and the Cu sp-band, permitting us to obtain an Anderson-like Hamiltonian from well defined density functional parameters in a fully orthonormal basis set. In or…
We perform quantum Monte Carlo simulations of the itinerant-localized periodic Kondo-Heisenberg model for the underdoped cuprates to calculate the associated spin correlation functions. The strong electron correlations are shown to play a key role in the abrupt destruction of the quasi long-range antiferromagnetic order in the lightly doped regime.
We present a microscopic examination for the itinerant-localized duality model which has been proposed to understand anomalous properties of strongly correlated systems like the heavy fermions by Kuramoto and Miyake, and also useful to describe the anomalous properties of the high-Tc cupurates. We show that the thermodynamic potential of the strongly interacting Hubbard model can be rearranged in the form of duality model on the basis of renormalized perturbation expansion of the Luttinger-Ward functional if the one-particle spectral weight exhibits triple peak structure. We also examine the i…
We study numerically the ground state properties of the one-dimensional quarter-filled strongly correlated electronic system interacting antiferromagnetically with localized $S=1/2$ spins. It is shown that the charge-ordered state is significantly stabilized by the introduction of relatively small coupling with the localized spins. When the coupling becomes large the spin and charge degrees of freedom behave quite independently and the ferromagnetism is realized. Moreover, the coexistence of ferromagnetism with charge order is seen under strong electronic interaction. Our results suggest that …
A number of recent experiments have highlighted a remarkable transformation of a large cuprate Fermi surface into small pockets in the underdoped region signalling a breakdown of a conventional Fermi liquid theory in the PG phase. A few phenomenological models have been recently put forward to account for this transformation. However, none of those models have been derived microscopically nor are totally compatible with experimental data. In the present work we show that the observed Fermi-surface reconstruction can be accounted for directly within a standard microscopic $t-J$ model of correla…
We study the ground state properties of the one-dimensional quarter-filled strongly correlated electronic chain coupled by $J$ to another chain of antiferromagnetic Ising moments. We focus on the case where the large Coulomb interactions localize the charges on every other site. Both the electronic spins and the Ising moments interact antiferromagnetically within each chain by $J_{\rm eff}$ and $J'$, respectively. Since the number of electrons is half as that of the Ising moments the period of magnetic correlation of these two chains are incommensurate. In the presence of $J$, the frustration …
The standard mean field slave-boson solution for the infinite-$U$ Hubbard model is revised. A slightly modified version is proposed which includes properly the incoherent contribution of the localized states. In contrast to the standard mean field result, this new proposed solution defines a unique spectral function to be used in the calculation of local and not local quantities, and satisfies the correct thermodynamic relations. The same approach is applied also to the mean field approximation in terms of Hubbard operators. As a byproduct of this analysis, Luttinger's theorem is shown to be f…
In the study of the quantum Hall effect there are still many unresolved problems. One of these is how to generate representative wave functions for ground states on other geometries than the planar and spherical. We study one such geometry, the toroidal one, where the periodic boundary conditions must be properly taken into account. As a tool to study the torus we investigate the properties of various types of localized states, similar to the coherent states of the harmonic oscillator, which are maximally localized in phase space. We consider two alternative definitions of localized states in …
In this review we present results of our theoretical study of charge and spin ordering in strongly correlated electron systems obtained within various generalizations of the Falicov-Kimball model. The primary goal of this study was to identify crucial interactions that lead to the stabilization of various types of charge ordering in these systems, like the axial striped ordering, diagonal striped ordering, phase-separated ordering, phase-segregated ordering, etc. Among the major interactions that come into account, we have examined the effect of local Coulomb interaction between localized and …
Chemical substitution plays a key role in controlling the electronic and magnetic properties of complex materials. For instance, in EuO, carrier doping can induce a spin-polarized metallic state, colossal magnetoresistance, and significantly enhance the Curie temperature. Here, we employ a combination of molecular-beam epitaxy, angle-resolved photoemission spectroscopy, and an effective model calculation to investigate and understand how semi-localized states evolve in lightly electron doped Eu$_{1-x}$Gd$_{x}$O above the ferromagnetic Curie temperature. Our studies reveal a characteristic leng…
An application of resonant inelastic x-ray scattering technique for studying of optical scale excitations in electron-correlated materials is discussed. Examples are given including data obtained for 3d transition metal, lanthanide, and actinide systems. In some cases, the data are compared with the results of crystal-field multiplet and Anderson impurity model calculations. Advantages of this technigue are pointed out, such as an ability to probe an extended multiplet structure of the ground state configuration, which is not fully accessible by other spectroscopies, an extreme sensitivity of …
We analyze a system composed of itinerant electrons and localized spins with on-site interactions representing the Hund's first rule. Properties of the system are studied rigorously on the infinite square lattice but the configurational space is restricted to the lowest-period phases only. Using exact expressions for the ground state energy an evolution of the phase diagram with an external magnetic field is determined. For a wide range of electron densities metamagnetic phase transitions are detected. It is shown that jumps of magnetization of the electrons at the metamagnetic transitions are…
We study the transition from a many-body localized phase to an ergodic phase in spin chain with correlated random magnetic fields. Using multiple statistical measures like gap statistics and extremal entanglement spectrum distributions, we find the phase diagram in the disorder-correlation plane, where the transition happens at progressively larger values of the correlation with increasing values of disorder. We then show that one can use the average of sample variance of magnetic fields as a single parameter which encodes the effects of the correlated disorder. The distributions and averages …
Domain walls in interacting electronic systems can have distinct localized states, which often govern physical properties and may lead to unprecedented functionalities and novel devices. However, electronic states within domain walls themselves have not been clearly identified and understood for strongly correlated electron systems. Here, we resolve the electronic states localized on domain walls in a Mott-charge-density-wave(CDW) insulator 1T-TaS2 using scanning tunneling spectroscopy. We establish that the domain wall state decomposes into two nonconducting states located at the center of do…
High-resolution photoemission spectroscopy and realistic ab-initio calculations have been employed to analyze the onset and progression of d-sp hybridization in Fe impurities deposited on alkali metal films. The interplay between delocalization, mediated by the free-electron environment, and Coulomb interaction among d-electrons gives rise to complex electronic configurations. The multiplet structure of a single Fe atom evolves and gradually dissolves into a quasiparticle peak near the Fermi level with increasing the host electron density. The effective multi-orbital impurity problem within th…
Various charge pairings in strongly correlated electron systems are interpreted as quantum entanglement of a composite system. Particles in the intermediate phase have a tendency to form the coherent superposition state of the localized state and the itinerant state, which induces the entanglement of both particles in the bipartite subsystems for increasing the entropy of the system. The correction to the entropic Coulomb force becomes an immediate cause of charge pairing.
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as (N-th order) Linear Muffin Tin Orbitals or Maximally localized Wannier Functions. Such schemes are however either complex in use or additional simplifications are often performed (i.e., the atomic sphere approximation). We present an alt…
We introduce an approach to treat localized correlated electronic states in the otherwise weakly correlated host medium. Here, the environment is dynamically downfolded on the correlated subspace. It is captured via renormalization of one and two quasiparticle interaction terms which are evaluated using many-body perturbation theory. We outline the strategy on how to take the dynamical effects into account by going beyond the static limit approximation. Further, we introduce an efficient stochastic implementation that enables treating the host environment with a large number of electrons at a …
The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean field theory, we follow the evolution of the relevant low-energy electronic states on cooling. Hence we go in the metallic regime from the room temperature hexagonal phase to the orthorhombic phase after the first structural transition, and close with the monoclinic insulating phase below the metal-insulator transition. Due to the low symmetry and expected inte…
We study the interplay between correlation, itinerant ferromagnetism and local moment formation on the electron doped triangular lattice of sodium cobaltates Na$_x$CoO$_2$. We find that strong correlation renormalizes the Stoner criterion and stabilizes the paramagnetic state for $x<x_c\simeq0.67$. For $x>x_c$, ferromagnetic (FM) order emerges. The enhanced Na dopant potential fluctuations play a crucial role in the sodium rich phases and lead to an inhomogeneous FM state, exhibiting nonmagnetic Co$^{3+}$ patches, antiferromagnetic (AF) correlated regions, and FM clusters with AF domains. Hole…
Complexity in strongly correlated electron systems is analyzed by considering decoherence process between the localized state, |L> and the itinerant state, |I>. The coherent superposition state of a|I> + b|L> decoheres to the pointer states in the proximity of both extremes of the correlation where the symmetry-breaking ground states of the charge pairing emerge. For maximizing the entropy of the system, the superconducting pairing and the spin density wave coexist within the uncertainty principle, which invokes the metastable states as like pseudogap phase and electronic inhomogenity.
We revisit the formulations and simulations of angular distributions in polarization-dependent core-level photoemission spectra of strongly correlated electron systems, in order to explain the recently discovered linear dichroism (LD) in the core-level photoemission of 4f-based rare-earth compounds. Owing to the selection rules for the optical process of core-level excitations, the LD originating from the anisotropic outer localized charge distributions determined by the ground-state orbital symmetry can be observed. Our simulations show that core d-level excitations are essential for the LD i…
We propose a mechanism of unconventional superconductivity in two-dimensional strongly-correlated electron systems. We consider a two-dimensional Kondo lattice system or double-exchange system with spin-orbit coupling arising from buckling of the plane. We show that a Chern-Simons term is induced for a gauge field describing the phase fluctuations of the localized spins. Through the induced Chern-Simons term, carriers behave like skyrmion excitations that lead to a destruction mechanism of magnetic long-range order by carrier doping. After magnetic long-range order is destroyed by carrier dopi…
We study the interplay between strong correlations and incommensurability on fermions using mean field as well as exact many-body Lanczos diagonalization techniques. In a two-dimensional parameter space, mean field phase diagram of infinite system shows a critical phase with multifractal characteristics sandwiched between a Bloch-type extended and a localized phase. Exact numerical computation on finite size systems of the Kohn charge stiffness Dc, characterizing transport properties, and the charge exponent Krho, characterizing the superconducting pairing fluctuations, shows the existence of …
Irradiation with light provides a powerful tool to interrogate, control or induce new quantum states of matter out of equilibrium, however a microscopic understanding of light-matter coupling in interacting electron systems remains a profound challenge. Here, we show that light grants a new quantum-geometric handle to steer and probe correlated quantum materials, whereby photons can couple directly to the shape and center of the maximally-localized Wannier functions that comprise the material's interacting bands, dressing both electronic motion and electronic interactions with light. Notably, …
