We study the sudden expansion of strongly correlated fermions in a one-dimensional lattice, utilizing the time-dependent density-matrix renormalization group method. Our focus is on the behavior of experimental observables such as the density, the momentum distribution function, and the density and spin structure factors. As our main result, we show that correlations in the transient regime can be accurately described by equilibrium reference systems. In addition, we find that the expansion from a Mott insulator produces distinctive peaks in the momentum distribution function at |k| ~ pi/2, accompanied by the onset of power-law correlations.
We present a purely diagrammatic derivation of the dual fermion scheme [Phys. Rev. B 77 (2008) 033101]. The derivation makes particularly clear that a similar scheme can be developed for an arbitrary reference system provided it has the same interaction term as the original system. Thereby no restrictions are imposed by the locality of the reference problem or by the nature of the original problem as a lattice one. We present new arguments in favour of keeping the dual denominator in the expression for the lattice self-energy independently of the truncation of the dual interaction. As an examp…
A Diagrammatic Route to Multi-Reference GW for Strongly Correlated Molecules
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University（北京师范大学化学学院理论计算光化学教育部重点实验室）；Institute for Advanced Study, Beijing Normal University（北京师范大学高等研究院）
We demonstrate that extending the Shadow Wave Function to fermionic systems facilitates to accurately calculate strongly-correlated multi-reference systems such as the stretched H2 molecule. This development considerably extends the scope of electronic structure calculations and enables to efficiently recover the static correlation energy using just a single Slater determinant.
We introduce perturbation and coupled-cluster theories based on a cluster mean-field reference for describing the ground state of strongly-correlated spin systems. In cluster mean-field, the ground state wavefunction is written as a simple tensor product of optimized cluster states. The cluster language and the mean-field nature of the ansatz allows for a straightforward improvement which uses perturbation theory and coupled-cluster to account for inter-cluster correlations. We present benchmark calculations on the 1D chain and 2D square $J_1-J_2$ Heisenberg model, using cluster mean-field, pe…
We present a general frame to extend functional renormalization group (fRG) based computational schemes by using an exactly solvable interacting reference problem as starting point for the RG flow. The systematic expansion around this solution accounts for a non-perturbative inclusion of correlations. Introducing auxiliary fermionic fields by means of a Hubbard-Stratonovich transformation, we derive the flow equations for the auxiliary fields and determine the relation to the conventional weak-coupling truncation of the hierarchy of flow equations. As a specific example we consider the dynamic…
Real-time Dyson expansion for the nonequilibrium $GW$ approximation: Correlated spectra and dependence on the reference propagator
Institute for Theoretical Physics and Astrophysics, Kiel University（基尔大学理论物理与天体物理研究所）；Kiel Nano, Surface and Interface Science KiNSIS, Kiel University（基尔大学基尔纳米、表面与界面科学中心）；Department of Chemistry and Biochemistry, University of California, Santa Barbara（加州大学圣塔芭芭拉分校化学与生物化学系）；Materials Department, University of California, Santa Barbara（加州大学圣塔芭芭拉分校材料系）
We apply Coupled Cluster Method to a strongly correlated lattice and develop the Spectral Coupled Cluster equations by finding an approximation to the resolvent operator, that gives the spectral response for an certain class of probe operators. We apply the method to a $MnO_2$ plane model with a parameters choice which corresponds to previous experimental works and which gives a non-nominal symmetry ground state. We show that this state can be observed using our Spectral Coupled Cluster Method by probing the Coupled Cluster solution obtained from the nominal reference state. In this case one o…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is transformed into a correlated form. In order to elucidate the microscopical origin of the parameters of the periodical Hubbard-Anderson model (PHAM) the terms of the full Hamiltonian which have the operator structure of PHAM are separated. It is found that the matrix element of mixing interaction includes ion-configuration and number-of-particles dependent contribut…
The treatment of intershell interactions remains a major challenge in the theoretical description of strongly correlated materials. Most previous approaches considered the influence of intershell interactions at best in a static fashion, neglecting dynamic effects. In this work, we propose a slave-rotor method that goes beyond this approximation by incorporating the effect of intershell interactions in a dynamic manner. Our method is derived and implemented as a quantum impurity solver in the context of dynamical mean field theory and benchmarked on a two-orbital model system. The results from…
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 …
It is shown that a momentum-boost technique applied to the extended Kohn-Sham scheme enables the computational determination of the Mott insulating transition. Self-consistent solutions are given for correlated electron systems by the first-principles calculation defined by the multi-reference density functional theory, in which the effective short-range interaction can be determined by the fluctuation reference method. An extension of the Harriman construction is made for the twisted boundary condition in order to define the momentum-boost technique in the first-principles manner. For an effe…
We propose an efficient dual boson scheme, which extends the DMFT paradigm to collective excitations in correlated systems. The theory is fully self-consistent both on the one- and on the two-particle level, thus describing the formation of collective modes as well as the renormalization of electronic and bosonic spectra on equal footing. The method employs an effective impurity model comprising both fermionic and bosonic hybridization functions. Only single- and two-electron Green's functions of the reference problem enter the theory, due to the optimal choice of the self-consistency conditio…
We show how Fermi liquid theory can be applied to ultra-cold Fermi gases, thereby expanding their "simulation" capabilities to a class of problems of interest to multiple physics sub-disciplines. We introduce procedures for measuring and calculating position dependent Landau parameters. This lays the ground work for addressing important controversial issues: (i) the suggestion that thermodynamically, the normal state of a unitary gas is indistinguishable from a Fermi liquid (ii) that a fermionic system with strong repulsive contact interactions is associated with either ferromagnetism or local…
We introduce a multireference selected quantum Krylov (MRSQK) algorithm suitable for quantum simulation of many-body problems. MRSQK is a low-cost alternative to the quantum phase estimation algorithm that generates a target state as a linear combination of non-orthogonal Krylov basis states. This basis is constructed from a set of reference states via real-time evolution avoiding the numerical optimization of parameters. An efficient algorithm for the evaluation of the off-diagonal matrix elements of the overlap and Hamiltonian matrices is discussed and a selection procedure is introduced to …
We propose a method to calculate the charge dynamical structure factors for the ground states of correlated electron systems based on the variational Monte Carlo method. Our benchmarks for the one- and two-dimensional Hubbard models show that inclusion of composite-fermion excitations in the basis set greatly improves the accuracy, in reference to the exact charge dynamical structure factors for clusters. Together with examination for larger systems beyond tractable sizes by the exact diagonalization, our results indicate that the variational Monte Carlo method is a promising way for studies o…
We study the energetic properties of finite but internally homogeneous D-dimensional electron droplets in the strict-correlation limit. The indirect Coulomb interaction is found to increase as a function of the electron number, approaching the tighter forms of the Lieb-Oxford bound recently proposed by Rasanen et al. [Phys. Rev. Lett. 102, 206406 (2009)]. The bound is satisfied in three-, two-, and one-dimensional droplets, and in the latter case it is reached exactly - regardless of the type of interaction considered. Our results provide useful reference data for delocalized strongly correlat…
We implement and characterize a numerical algorithm inspired by the $s$-source framework [Phys. Rev.~B 93, 045127 (2016)] for building a quantum many-body ground state wavefunction on a lattice of size $2L$ by applying adiabatic evolution to the corresponding ground state at size $L$, along with $L$ interleaved ancillae. The procedure can in principle be iterated to repeatedly double the size of the system. We implement the algorithm for several one dimensional spin model Hamiltonians, and find that the construction works particularly well when the gap is large and, interestingly, at scale inv…
The accurate electronic structure calculation for strongly correlated chemical systems requires an adequate description for both static and dynamic electron correlation, and is a persistent challenge for quantum chemistry. In order to account for static and dynamic electron correlations accurately and efficiently, in this work we propose a new method by integrating the density matrix renormalization group (DMRG) method and multi-reference second-order Epstein-Nesbet perturbation theory (ENPT2) with a selected configuration interaction (SCI) approximation. Compared with previous DMRG-based dyna…
We introduce a basis of counting functions that, by cleanly tessellating three dimensional space, allows real space number counting Jastrow factors to be straightforwardly applied to general molecular situations. By exerting direct control over electron populations in local regions of space and encoding pairwise correlations between these populations, these Jastrow factors allow even very simple reference wave functions to adopt nodal surfaces well suited to many strongly correlated settings. Being trivially compatible with traditional Jastrow factors and diffusion Monte Carlo and having the s…
The relative entropy of a correlated state and an uncorrelated reference state is a reasonable measure for the degree of correlations. A key question is however which uncorrelated state to compare to. The relative entropy becomes minimal for the uncorrelated reference state that has the same one-particle density matrix as the correlated state. Hence, this particular measure, coined nonfreeness, is unique and reasonable. We demonstrate that for relevant physical situations, such as finite temperatures or a correlation enhanced orbital splitting, other choices of the uncorrelated state, even edu…
BosonFlow: A C++ codebase for dynamic fRG and single-boson exchange in correlated fermion systems
Ruhr-University Bochum（波鸿鲁尔大学）；Max-Planck-Institut für Festkörperforschung（马克斯·普朗克固体研究所）；Vienna University of Technology（维也纳工业大学）；Universität Tübingen（蒂宾根大学）
Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. We use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $ν$ = 0, or four electrons per moiré cell) and at $ν$ = -1/4 and -1/2 (three and two electrons per cell,…
Single-reference methods such as Hartree-Fock-based coupled cluster theory are well known for their accuracy and efficiency for weakly correlated systems. For strongly correlated systems, more sophisticated methods are needed. Recent studies have revealed the potential of the antisymmetrized geminal power (AGP) as an excellent initial reference for the strong correlation problem. While these studies improved on AGP by linear correlators, we explore some non-linear exponential ansatze in this paper. We investigate two approaches in particular. Similar to Phys. Rev. B 91, 041114(R) (2015), we sh…
Numerous correlated electron systems exhibit a strongly scale-dependent behavior. Upon lowering the energy scale, collective phenomena, bound states, and new effective degrees of freedom emerge. Typical examples include (i) competing magnetic, charge, and pairing instabilities in two-dimensional electron systems, (ii) the interplay of electronic excitations and order parameter fluctuations near thermal and quantum phase transitions in metals, (iii) correlation effects such as Luttinger liquid behavior and the Kondo effect showing up in linear and non-equilibrium transport through quantum wires…
In the last two decades, non-equilibrium spectroscopies have evolved from avant-garde studies to crucial tools for expanding our understanding of the physics of strongly correlated materials. The possibility of obtaining simultaneously spectroscopic and temporal information has led to insights that are complementary to (and in several cases beyond) those attainable by studying the matter at equilibrium. Multiple phase transitions and new orders arising from competing interactions are benchmark examples where the interplay among electrons, lattice, and spin dynamics can be disentangled because …
A numerical approach is presented that allows to compute nonequilibrium steady state properties of strongly correlated quantum many-body systems. The method is imbedded in the Keldysh Green's function formalism and is based upon the idea of the variational cluster approach as far as the treatment of strong correlations is concerned. It appears that the variational aspect is crucial as it allows for a suitable optimization of a "reference" system to the nonequilibrium target state. The approach is neither perturbative in the many-body interaction nor in the field, that drives the system out of …
