Non-Fermi-liquid phases in the two-band Hubbard model: finite-temperature exact diagonalization study of Hund's rule coupling

The two-band Hubbard model involving subbands of different widths is investigated via finite-temperature exact diagonalization (ED) and dynamical mean field theory (DMFT). In contrast to the quantum Monte Carlo (QMC) method which at low temperatures includes only Ising-like exchange interactions to avoid sign problems, ED permits a treatment of Hund's exchange and other onsite Coulomb interactions on the same footing. The role of finite-size effects caused by the limited number of bath levels in this scheme is studied by analyzing the low-frequency behavior of the subband self-energies as a function of temperature, and by comparing with numerical renormalization group (NRG) results for a simplified effective model. For half-filled, non-hybridizing bands, the metallic and insulating phases are separated by an intermediate mixed phase with an insulating narrow and a bad-metallic wide subband. The wide band in this phase exhibits different degrees of non-Fermi-liquid behavior, depending on the treatment of exchange interactions. Whereas for complete Hund's coupling, infinite lifetime is found at the Fermi level, in the absence of spin-flip and pair-exchange, this lifetime becomes finite. Excellent agreement is obtained both with new NRG and previous QMC/DMFT calculations. These results suggest that-finite temperature ED/DMFT might be a useful scheme for realistic multi-band materials.     

Exact broken-symmetry states and Hartree–Fock solutions for quantum dots at high magnetic fields

Wigner molecules formed at high magnetic fields in circular and elliptic quantum dots are studied by exact diagonalization (ED) and unrestricted Hartree–Fock (UHF) methods with multicenter basis of displaced lowest Landau level wave functions. The broken symmetry states with semi-classical charge density constructed from superpositions of the ED solutions are compared to the UHF results. UHF overlooks the dependence of the few-electron wave functions on the actual relative positions of electrons localized in different charge puddles and partially compensates for this neglect by an exaggerated separation of charge islands which are more strongly localized than in the exact broken-symmetry states.     

Validation of the Ability of Full Configuration Interaction Quantum Monte Carlo for Studying the 2D Hubbard Model

To validate the ability of full configuration interaction quantum Monte Carlo(FCIQMC) for studying the 2 D Hubbard model near half-filling regime, the ground state energies of a 4 x 4 square lattice system with various interaction strengths are calculated. It is found that the calculated results are in good agreement with those obtained by exact diagonalization(i.e., the exact values for a given basis set) when the population of psi particles(psips) is higher than the critical population required to correctly sample the ground state wave function. In addition, the variations of the average computational time per 20 Monte Carlo cycles with the coupling strength and the number of processors are also analyzed. The calculated results show that the computational efficiency of an FCIQMC calculation is mainly affected by the total population of psips and the communication between processors. These results can provide useful references for understanding the FCIQMC algorithm, studying the ground state properties of the 2 D Hubbard model for the larger system size by the FCIQMC method and using a computational budget as effectively as possible.     

Vortex formation in quantum dots in high magnetic fields

We study electronic structures of two-dimensional quantum dots in high magnetic fields using the density-functional theory (DFT) and the exact diagonalization (ED). With increasing magnetic field, beyond the formation of the totally spin-polarized maximum density droplet (MDD) state, the DFT gives the ground-state total angular momentum as a continuous function with well-defined plateaus. The plateaus agree well with the magic angular momenta of the ED calculation. By constructing a conditional wave function from the Kohn–Sham states we show that vortices enter the quantum dot one-by-one at the transition to the state with the adjacent magic angular momentum. Vortices are also observed outside the high-density region of the quantum dot. These findings are compared to the ED results and we report a significant agreement. We also study interpretations and limitations of the density functional approach in these calculations.     

Momentum Space Quantum Monte Carlo on Twisted Bilayer Graphene

We report an implementation of the momentum space quantum Monte Carlo(QMC) method on the interaction model for the twisted bilayer graphene(TBG). The long-range Coulomb repulsion is treated exactly with the flat bands, spin and valley degrees of freedom of electrons taking into account. We prove the absence of the minus sign problem for QMC simulation when either the two valleys or the two spin degrees of freedom are considered.By taking the realistic parameters of the twist angle and interlayer tunnelings into the simulation, we benchmark the QMC data with the exact band gap obtained at the chiral limit, to reveal the insulating ground states at the charge neutrality point(CNP). Then, with the exact Green's functions from QMC, we perform stochastic analytic continuation to obtain the first set of single-particle spectral function for the TBG model at CNP. Our momentum space QMC scheme therefore offers the controlled computation pathway for systematic investigation of the electronic states in realistic TBG model at various electron fillings.     

Development of a combined quantum monte carlo-effective fragment molecular orbital method

ABSTRACT

The development of a combined Quantum Monte Carlo (QMC) - Effective Fragment Molecular Orbital (EFMO) method is described. The combined QMC-EFMO method inherits the advantages of both methods: the high accuracy of the QMC computational results and the favourable computational scaling due to the EFMO fragmentation of large systems. The combined QMC-EFMO method is illustrated for several water-containing clusters.     

Generalized effective-potential Landau theory for the two-dimensional extended Bose-Hubbard model

We analytically study the quantum phase diagrams of ultracold dipolar Bose gases in an optical square lattice at zero temperature by using the generalized effective-potential Landau theory (GEPLT). For a weak nearest-neighbor repulsion, our analytical results are better than the third-order strong-coupling expansion theory calculation. In contrast to a previous quantum Monte Carlo (QMC) simulation, we analytically calculate phase transition boundaries up to the third-order hopping, which are in excellent agreement with QMC simulations for second-order phase transition.     

Molecular physics and chemistry applications of quantum Monte Carlo

We discuss recent work with the diffusion quantum Monte Carlo (QMC) method in its application to molecular systems. The formal correspondence of the imaginary-time Schrödinger equation to a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. We report work on atomic and molecular total energies, as well as properties including electron affinities, binding energies, reaction barriers, and moments of the electronic charge distribution. A brief discussion is given on how standard QMC must be modified for calculating properties. Calculated energies and properties are presented for a number of molecular systems, including He, F, F^?, H₂, N, and N₂. Recent progress in extending the basic QMC approach to the calculation of “analytic” (as opposed to finite-difference) derivatives of the energy is presented, together with an H₂ potential-energy curve obtained using analytic derivatives.     

Asymmetry in the nuclear magnetic shielding tensor

The applicability of Green's function (GF) and Feynman path-integral quantum Monte Carlo (QMC) methods for the simulation of cyclic networks with (4n + 2) and 4n (n = 1, 2, 3, …) electrons is analysed. Both QMC techniques are employed in simulations on the basis of the simple Hückel Hamiltonian which is exclusively defined by nearest-neighbour hopping elements. In addition we have used the Pariser-Parr-Pople (PPP) Hamiltonian to perform GF QMC simulations. The electronic energies E derived by the QMC methods are compared either with Hückel molecular orbital (HMO) results or exact configuration interaction data where (π) electronic correlations are fully taken into account. A sign problem occurs in QMC simulations of 4n annulenes. This leads to an error in the total energy in the standard formulations of the employed QMC techniques, which is enhanced with decreasing ring size. A simple modification in the QMC formalisms is suggested to avoid the numerical uncertainties caused by the sign problem in 4n annulenes. Renormalization of the kinetic hopping integrals t by t cos (π/M) with M abbreviating the number of atomic sites leads to ground state energies as well as any other quantity close to the values derived by conventional diagonalization techniques. Substitution of t against t cos (π/M) conserves a common sign of all matrix elements containing the hopping. The occurrence of negative probabilities, which lead to numerical problems in the QMC simulations, is thereby prevented. The transformation suggested in 4n rings has a formal connection to so-called Möbius rings.     

The non-Markovian quantum behavior of open systems

It is shown that the exact dynamics of a composite quantum system can be represented through a pair of product states which evolve according to a Markovian random jump process. This representation is used to design a general Monte Carlo wave function method that enables the stochastic treatment of the full non-Markovian behavior of open quantum systems. Numerical simulations are carried out which demonstrate that the method is applicable to open systems strongly coupled to a bosonic reservoir, as well as to the interaction with a spin bath. Full details of the simulation algorithms are given, together with an investigation of the dynamics of fluctuations. Several potential generalizations of the method are outlined.Received: 29 October 2003, Published online: 10 February 2004PACS: 03.65.Yz Decoherence; open systems; quantum statistical methods - 02.70.Ss Quantum Monte Carlo methods - 05.10.Gg Stochastic analysis methods (Fokker-Planck, Langevin, etc.)     

Quantum Monte Carlo study of hard-core bosons in Creutz ladder with zero flux

The quantum phase of hard-core bosons in Creutz ladder with zero flux is studied.For a specific regime of the parameters(t_x=t_p,t_y0),the exact ground-state is found analytically,which is a dimerized insulator with one electron bound in each rung of the ladder.For the case t_x,t_y,t_p0,the system is exactly studied using quantum Monte Carlo(QMC)method without a sign problem.It is found that the system is a Mott insulator for small t_p and a quantum phase transition to a superfluid phase is driven by increasing t_p.The critical t~c _pis determined precisely by a scaling analysis.Since it is possible that the Creutz ladder is realized experimentally,the theoretical results are interesting to the cold-atom experiments.     

Quantum Monte Carlo assessment of density functionals for π-electron molecules: ethylene and bifuran

ABSTRACT

We perform all-electron, pure-sampling quantum Monte Carlo (QMC) calculations on ethylene and bifuran molecules. The orbitals used for importance sampling with a single Slater determinant are generated from Hartree-Fock and density functional theory (DFT). Their fixed-node energy provides an upper bound to the exact energy. The best performing density functionals for ethylene are BP86 and M06, which account for 99% of the electron correlation energy. Sampling from the π-electron distribution with these orbitals yields a quadrupole moment comparable to coupled cluster CCSD(T) calculations. However, these, and all other density functionals, fail to agree with CCSD(T) while sampling from electron density in the plane of the molecule. For bifuran, as well as ethylene, a correlation is seen between the fixed-node energy and deviance of the QMC quadrupole moment estimates from those calculated by DFT. This suggests that proximity of DFT and QMC densities correlates with the quality of the exchange nodes of the DFT wave function for both systems.     

Method to characterize spinons as emergent elementary particles

We develop a technique to directly study spinons (emergent spin S=1/2 particles) in quantum spin models in any number of dimensions. The size of a spinon wave packet and of a bound pair (a triplon) are defined in terms of wave-function overlaps that can be evaluated by quantum Monte?Carlo simulations. We show that the same information is contained in the spin-spin correlation function as well. We illustrate the method in one dimension. We confirm that spinons are well-defined particles (have exponentially localized wave packet) in a valence-bond-solid state, are marginally defined (with power-law shaped wave packet) in the standard Heisenberg critical state, and are not well defined in an ordered Néel state (achieved in one dimension using long-range interactions).     

Statistical equilibrium in simple exchange games I

Simple stochastic exchange games are based on random allocation of finite resources. These games are Markov chains that can be studied either analytically or by Monte Carlo simulations. In particular, the equilibrium distribution can be derived either by direct diagonalization of the transition matrix, or using the detailed balance equation, or by Monte Carlo estimates. In this paper, these methods are introduced and applied to the Bennati-Dragulescu-Yakovenko (BDY) game. The exact analysis shows that the statistical-mechanical analogies used in the previous literature have to be revised. An erratum to this article is available at .     

Continuous-time solver for quantum impurity models

We present a new continuous-time solver for quantum impurity models such as those relevant to dynamical mean field theory. It is based on a stochastic sampling of a perturbation expansion in the impurity-bath hybridization parameter. Comparisons with Monte Carlo and exact diagonalization calculations confirm the accuracy of the new approach, which allows very efficient simulations even at low temperatures and for strong interactions. As examples of the power of the method we present results for the temperature dependence of the kinetic energy and the free energy, enabling an accurate location of the temperature-driven metal-insulator transition.     

Event-enhanced quantum theory and piecewise deterministic dynamics

The standard formalism of quantum theory is enhanced and definite meaning is given to the concepts of experiment, measurement and event. Within this approach one obtains a uniquely defined piecewise deterministic algorithm generating quantum jumps, classical events and histories of single quantum objects. The wave-function Monte Carlo method of Quantum Optics is generalized and promoted to the level of a fundamental process generating all the real events in Nature. The already worked out applications include SQUID-tank model and generalized cloud chamber model with GRW spontaneous localization as a particular case. Differences between the present approach and quantum measurement theories based on environment-induced master equations are stressed. Questions: what is classical, what is time, and what observers are addressed. Possible applications of the new approach are suggested, among them connection between the stochastic commutative geometry and Connes' noncommutative formulation of the Standard Model, as well as potential applications to the theory and practice of quantum computers.     

二维氢原子中的基态奇异特性数值精确对角化法

利用数值有限差分法处理二维氢原子的基态波函数时,计算结果发现其存在着数值奇异特性.本文通过构造一套具有正交完备性的离散贝塞尔基函数,并结合基于Lanczos技术的数值精确对角化方法研究二维氢原子中的基态波函数的数值奇异特性,得到的波函数数值解及其相应的本征能量均与解析结果相一致.这套新的完备的离散贝塞尔基函数,可以在研究一些波函数具有数值奇异特性的体系中发挥至关重要的作用.     

Accuracy of the Hartree-Fock method for Wigner molecules at high magnetic fields

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A comparison of the HF and exact results allows us to discuss the relevance of the symmetry of the charge density distribution for the accuracy of the HF method. It is shown that the energy estimates obtained with the broken-symmetry HF wave functions become exact in the infinite magnetic-field limit. In this limit the charge density of the broken-symmetry solution can be identified with the classical charge distribution.Received: 24 October 2003, Published online: 6 January 2004PACS: 73.20.Qt Electron solids - 73.21.-b Electron states and collective excitations in multilayers, quantum wells, mesoscopic, and nanoscale systems     

Alleviation of the Fermion-sign problem by optimization of many-body wave functions

We present a simple, robust, and highly efficient method for optimizing all parameters of many-body wave functions in quantum Monte Carlo calculations, applicable to continuum systems and lattice models. Based on a strong zero-variance principle, diagonalization of the Hamiltonian matrix in the space spanned by the wave function and its derivatives determines the optimal parameters. It systematically reduces the fixed-node error, as demonstrated by the calculation of the binding energy of the small but challenging C(2) molecule to the experimental accuracy of 0.02 eV.     

Frustration-induced insulating chiral spin state in itinerant triangular-lattice magnets

We study the double-exchange model at half-filling with competing superexchange interactions on a triangular lattice, combining exact diagonalization and Monte?Carlo methods. We find that in between the expected itinerant ferromagnetic and 120° Yafet-Kittel phases a robust scalar-chiral, insulating spin state emerges. At finite temperatures the ferromagnet-scalar-chiral quantum critical point is characterized by anomalous bad-metal behavior in charge transport as observed in frustrated itinerant magnets R2Mo2O7.