A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation of spectral density function obtained by conventional exact diagonalization method of DMFT and its results are more reasonable in shape. As an example of its application, the Mott transition in a strongly correlated electron system is investigated using this new approach.
The electronic states of selected nanosystems are discussed within the Exact Diagonalization Ab Initio (EDABI) method. In particular, incipient Mott--Hubbard localization effects and associated with it properties analyzed in detail.
The combined exact diagonalization - ab initio approach and its application to correlated electronic states and Mott-Hubbard localization in nanoscopic systems
Recent progress of quantum simulators provides insight into the fundamental problems of strongly correlated systems. To adequately assess the accuracy of these simulators, the precise modeling of the many-body physics, with accurate model parameters, is crucially important. In this paper, we introduce an \emph{ab intio} exact diagonalization framework to compute the correlated physics of a few electrons in artificial potentials. We apply this approach to a quantum-dot system and study the magnetism of the correlated electrons, obtaining good agreement with recent experimental measurements. Thr…
We investigate an extended version of the periodic Anderson model (the so-called periodic Anderson-Hubbard model) with the aim to understand the role of interaction between conduction electrons in the formation of the heavy-fermion and mixed-valence states. Two methods are used: (i) variational calculation with the Gutzwiller wave function optimizing numerically the ground-state energy and (ii) exact diagonalization of the Hamiltonian for short chains. The f-level occupancy and the renormalization factor of the quasiparticles are calculated as a function of the energy of the f-orbital for a wi…
We study a model of strongly correlated spinless fermions on a kagome lattice at 1/3 filling, with interactions described by an extended Hubbard Hamiltonian. An effective Hamiltonian in the desired strong correlation regime is derived, from which the spectral functions are calculated by means of exact diagonalization techniques. We present our numerical results with a view to discussion of possible signatures of confinement/deconfinement of fractional charges.
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…
DMFT combined with finite-T exact diagonalization is one of the methods to describe electronic properties of strongly correlated materials. Because of the rapid growth of the Hilbert space, the size of the finite bath used to represent the infinite lattice is severely limited. In view of the increasing interest in the effect of multi-orbital and multi-site Coulomb correlations in transition metal oxides, high-Tc cuprates, iron-based pnictides, organic crystals, etc., it is appropriate to explore the range of temperatures and bath sizes in which ED provides accurate results for various system p…
We propose a numerical method which embeds the variational non-Gaussian wavefunction approach within exact diagonalization, allowing for efficient treatment of correlated systems with both electron-electron and electron-phonon interactions. Using a generalized polaron transformation, we construct a variational wavefunction that absorbs entanglement between electrons and phonons into a variational non-Gaussian transformation; exact diagonalization is then used to treat the electronic part of the wavefunction exactly, thus taking into account high-order correlation effects beyond the Gaussian le…
We obtain in a direct and rigorous manner a transition from a stable molecular hydrogen $nH_2$ single chain to the quasiatomic two-chain $2nH$ state. We devise an original method composed of an exact diagonalization in the Fock space combined with an ab initio adjustment of the single-particle wave function in the correlated state. In this approach the well-known problem of double-counting the interparticle interaction does not arise at all. The transition is strongly discontinuous, and appears even for relatively short chains possible to tackle, $n=3\div6$. The signature of the transition as …
Deep learning of spatial densities in inhomogeneous correlated quantum systems
Max Planck Institute for the Science of Light（马克斯·普朗克光科学研究所）；IQIM, California Institute of Technology（加州理工学院量子信息与管理研究所）；Physics Department, Friedrich-Alexander-Universität Erlangen-Nürnberg（埃尔朗根-纽伦堡大学物理系）；Humboldt Universität zu Berlin, Institut für Physik（柏林洪堡大学物理研究所）；Niels Bohr Institute（尼尔斯·玻尔研究所）；Lorentz Institute and Leiden Institute of Advanced Computer Science, Leiden University（莱顿大学洛伦兹研究所与先进计算机科学研究所）
Engineering quantum phases using light is a novel route to designing functional materials, where light-induced superconductivity is a successful example. Although this phenomenon has been realized experimentally, especially for the high-$T_c$ cuprates, the underlying mechanism remains mysterious. Using the recently developed variational non-Gaussian exact diagonalization method, we investigate a particular type of photoenhanced superconductivity by suppressing a competing charge order in a strongly correlated electron-electron and electron-phonon system. We find that the $d$-wave superconducti…
Strongly correlated systems of fermions have a number of exciting collective properties. Among them, the creation of a lattice that is occupied by doublons, i.e. two quantum particles with opposite spins, offers interesting electronic properties. In the past a variety of methods have been proposed to control doublon formation, both, spatially and temporally. Here, a novel mechanism is proposed and verified by exact diagonalization and nonequilibrium Green functions simulations---fermionic doublon creation by the impact of energetic ions. We report the formation of a nonequilibrium steady state…
We present a new open-source program, DCore, that implements dynamical mean-field theory (DMFT). DCore features a user-friendly interface based on text and HDF5 files. It allows DMFT calculations of tight-binding models to be performed on predefined lattices as well as \textit{ab initio} models constructed by external density functional theory codes through the Wannier90 package. Furthermore, DCore provides interfaces to many advanced quantum impurity solvers such as quantum Monte Carlo and exact diagonalization solvers. This paper details the structure and usage of DCore and shows some applic…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective Mott transition (OSMT) will take place even without crystal field splitting, differences in bandwidth and orbital degeneracy. We find that formation of local spin triplet states followed by a two-stage breakdown of the Kondo effect, rather than decoupling of charge degrees of freedom among different orbitals, is the underlying physics for the OSMT. The relevanc…
The ALPS project release 1.3: open source software for strongly correlated systems
ALPS（Algorithms and Libraries for Physics Simulations）项目是一个国际开源软件项目，旨在开发用于模拟强相关量子晶格模型（如量子磁体，晶格玻色子和强相关费米子系统）的库和应用程序。开发集中在通用的XML和二进制数据格式、简化和加速代码开发的库以及功能齐全的模拟程序上。该计划使非专家开始进行数值模拟，通过提供量子晶格模型的重要算法的基本实现：经典和量子蒙特卡罗（QMC）使用非本地更新，扩展系综模拟，精确和全对角化（ED），以及密度矩阵重整化群（DMRG）。新版本中的变化包括用于交互模型的DMRG程序，对角化程序中对平移对称的支持，定义自定义测量算子的能力，以及对非均匀系统的支持，例如具有陷阱的晶格模型。该软件可从我们的网络服务器http://alps.comp-phys.org/获得。
In this work we investigate Wigner localization at very low densities by means of the exact diagonalization of the Hamiltonian. This yields numerically exact results. In particular, we study a quasi-one-dimensional system of two electrons that are confined to a ring by three-dimensional gaussians placed along the ring perimeter. To characterize the Wigner localization we study several appropriate observables, namely the two-body reduced density matrix, the localization tensor and the particle-hole entropy. We show that the localization tensor is the most promising quantity to study Wigner loca…
The periodized cluster dynamical mean-field theory (PCDMFT) combined with exact diagonalization as impurity solver has been applied to the half-filled standard Hubbard model on the honeycomb lattice. A correlated Dirac semimetal is found for weak interactions and it transforms into an antiferromagnetic insulating phase for strong interactions via a first-order quantum phase transition, not intervened by a spin liquid phase in between. In this application, the PCDMFT introduces the partial translation symmetry, but cures well the problem due to the translation symmetry breaking in the cluster d…
Density matrix embedding theory (DMET) is a relatively new technique for the calculation of strongly correlated systems. Recently, block product DMET (BPDMET) was introduced for the study of spin systems such as the antiferromagnetic $J_1 - J_2$ model on the square lattice. In this paper, we extend the variational Ansatz of BPDMET using spin-state optimization, yielding improved results. We apply the same techniques to the Kitaev-Heisenberg model on the honeycomb lattice, comparing the results when using several types of clusters. Energy profiles and correlation functions are investigated. A d…
The role of non-local Coulomb correlations in the honeycomb lattice is investigated within cluster dynamical mean field theory combined with finite-temperature exact diagonalization. The paramagnetic semi-metal to insulator transition is found to be in excellent agreement with finite-size determinantal Quantum Monte Carlo simulations and with cluster dynamical mean field calculations based on the continuous-time Quantum Monte Carlo approach. As expected, the critical Coulomb energy is much lower than within a local or single-site formulation. Short-range correlations are shown to give rise to …
We present a generalization of the recently developed dual fermion approach introduced for correlated lattices to non-equilibrium problems. In its local limit, the approach has been used to devise an efficient impurity solver, the superperturbation solver for the Anderson impurity model (AIM). Here we show that the general dual perturbation theory can be formulated on the Keldysh contour. Starting from a reference Hamiltonian system, in which the time-dependent solution is found by exact diagonalization, we make a dual perturbation expansion in order to account for the relaxation effects from …
We investigate the quantum many-body instabilities of the extended Hubbard model for spinless fermions on the honeycomb lattice with repulsive nearest-neighbor and 2nd nearest-neighbor density-density interactions. Recent exact diagonalization and infinite density matrix renormalization group results suggest that a putative topological Mott insulator phase driven by the 2nd nearest-neighbor repulsion is suppressed, while other numerically exact approaches support the topological Mott insulator scenario. In the present work, we employ the functional renormalization group (fRG) for correlated fe…
For topologically nontrivial and very narrow bands, Coulomb repulsion between electrons has been predicted to give rise to a spontaneous fractional quantum-Hall (FQH) state in absence of magnetic fields. Here we show that strongly correlated electrons in a t_2g-orbital system on a triangular lattice self-organize into a spin-chiral magnetic ordering pattern that induces precisely the required topologically nontrivial and flat bands. This behavior is very robust and does not rely on fine tuning. In order to go beyond mean field and to study the impact of longer-range interactions, we map the lo…
Band ferromagnetism in strongly correlated electron systems is one of the most challenging issue in today's condensed-matter physics. In this theoretical work, we study the competition between kinetic term, Coulomb repulsion, and on-site correlated disorder for various lattice geometries. Unconventional and complex ferromagnetic phase diagrams are obtained: wide region of stability, cascade of transitions, re-entrance, high sensitivity to the carrier concentration and strongly inhomogeneous ground states for relatively weak on-site potential. The direct and systematic comparison with Exact Dia…
We have analyzed the electronic spectrum and wave function characteristics of a strongly correlated two-electron quantum ring with model parameters close to those observed in experiments. The analysis is based on an exact diagonalization of the Hamiltonian in a large B-spline basis. We propose a new qubit pair for storing quantum information, where one component is stored in the total electron spin and one multivalued "quMbit" is represented by the total angular momentum. In this scheme the controlled NOT (CNOT) quantum gate is demonstrated with near 100% fidelity for a realistic far infrared …
These lecture notes provide an introduction to quantum cluster methods for strongly correlated systems. Cluster Perturbation Theory (CPT), the Variational Cluster Approximation (VCA) and Cellular Dynamical Mean Field Theory (CDMFT) are described, as well as the exact diagonalization solver for the cluster. Potthoff's self-energy functional formalism is reviewed. Some numerical procedures, in particular regarding the exact diagonalization method and the frequency-momentum integrals needed in VCA, are discussed in detail.
Using exact diagonalization and quantum Monte Carlo calculations we investigate the effects of disorder on the phase diagram of both non-interacting and interacting models of two-dimensional topological insulators. In the fermion sign problem-free interacting models we study, electron-electron interactions are described by an on-site repulsive Hubbard interaction and disorder is included via the one-body hopping operators. In both the non-interacting and interacting models we make use of recent advances in highly accurate real-space numerical evaluation of topological invariants to compute pha…
Using ultra-high quality SiGe/Si/SiGe quantum wells at millikelvin temperatures, we experimentally compare the energy-averaged effective mass, $m$, with that at the Fermi level, $m_F$, and verify that the behaviours of these measured values are qualitatively different. With decreasing electron density (or increasing interaction strength), the mass at the Fermi level monotonically increases in the entire range of electron densities, while the energy-averaged mass saturates at low densities. The qualitatively different behaviour reveals a precursor to the interaction-induced single-particle spec…
Mean field approach, although a generally reliable tool that captures major short range correlations, often fails in symmetric low dimensional strongly correlated electronic systems like those described by the Hubbard model. In these situations a symmetry is \almost broken". The problem is linked to the restoration of the symmetry due to strong uctuations (both quantum and thermal) on all scales. The restoration of symmetry in statistical models of scalar \order parameter" fields was treated recently successfully on the gaussian approximation level by symmetrization of the correlators. Here th…
