Exact treatment of exciton-polaron formation by diagrammatic Monte Carlo simulations

We develop an approximation-free diagrammatic Monte Carlo technique to study fermionic particles interacting with each other simultaneously through both an attractive Coulomb potential and bosonic excitations of the underlying medium. Exemplarily we apply the method to the long-standing exciton-polaron problem and present numerically exact results for the wave function, ground-state energy, binding energy and effective mass of this quasiparticle. Focusing on the electron-hole pair bound-state formation, we discuss various limiting cases of a generic exciton-polaron model. The frequently used instantaneous approximation to the retarded interaction due to the exchange of phonons is found to be of very limited applicability.     

A Monte Carlo approach for the calculation of polarized light: application to an incident narrow beam

Monte Carlo approaches to compute multiple scattering of polarized light are examined. A Backward Monte Carlo (BMC) method is developed to solve the Stokes vector of the multiple scattered light for an inhomogeneous scattering medium with boundaries. A generalized form of the BMC method in vector notation is proposed. This method can determine the scattered light with sufficient accuracy in both intensity and polarization compared to the same calculation using the doubling-adding method for a plane parallel medium.For application to a narrow incident beam and an inhomogeneous medium, a modified BMC method is developed, borrowing a concept from the Forward Monte Carlo (FMC) method for the first scattering events. Furthermore, a modification of the total scattering matrix, i.e., the combination of the derived scattering matrix with its time inverse, is discussed. This BMC method can be used successfully for model calculations of lidar and other laser measurements of polarized light.     

Efficient inverse radiation analysis of temperature distribution in participating medium based on backward Monte Carlo method

An efficient numerical inverse radiation analysis based on the backward Monte Carlo (BMC) method is presented to determine the three-dimensional (3-D) temperature distribution in a large rectangular enclosure containing the participating medium, using radiative intensities in the visible range received by charge-coupled device (CCD) cameras. For large radiative sources and small detectors, when the radiation onto a small spot and onto a small direction cone is desired, the BMC method is more efficient than the forward Monte Carlo (FMC) method. Because the temperature reconstruction from the measured radiative intensities is an ill-posed inverse problem, least-square QR decomposition (LSQR) method is introduced to determine the meaningful temperature distribution. In order to gain insight into the effects on the accuracy of temperature distribution reconstruction, the detailed analyses are made using numerical simulations. The results show that the temperature distribution can be reconstructed accurately for the exact and noisy data.     

A hybrid transport-diffusion Monte Carlo method for frequency-dependent radiative-transfer simulations

Discrete Diffusion Monte Carlo (DDMC) is a technique for increasing the efficiency of Implicit Monte Carlo radiative-transfer simulations in optically thick media. In DDMC, particles take discrete steps between spatial cells according to a discretized diffusion equation. Each discrete step replaces many smaller Monte Carlo steps, thus improving the efficiency of the simulation. In this paper, we present an extension of DDMC for frequency-dependent radiative transfer. We base our new DDMC method on a frequency-integrated diffusion equation for frequencies below a specified threshold, as optical thickness is typically a decreasing function of frequency. Above this threshold we employ standard Monte Carlo, which results in a hybrid transport-diffusion scheme. With a set of frequency-dependent test problems, we confirm the accuracy and increased efficiency of our new DDMC method.     

Computation within the auxiliary field approach

Recently, the classical auxiliary field methodology has been developed as a new simulation technique for performing calculations within the framework of classical statistical mechanics. Since the approach suffers from a sign problem, a judicious choice of the sampling algorithm, allowing a fast statistical convergence and an efficient generation of field configurations, is of fundamental importance for a successful simulation. In this paper we focus on the computational aspects of this simulation methodology. We introduce two different types of algorithms, the single-move auxiliary field Metropolis Monte Carlo algorithm and two new classes of force-based algorithms, which enable multiple-move propagation. In addition, to further optimize the sampling, we describe a preconditioning scheme, which permits to treat each field degree of freedom individually with regard to the evolution through the auxiliary field configuration space. Finally, we demonstrate the validity and assess the competitiveness of these algorithms on a representative practical example. We believe that they may also provide an interesting possibility for enhancing the computational efficiency of other auxiliary field methodologies.     

求解中子动力学方程的加权蒙特卡罗方法

为了实现基于蒙特卡罗方法的中子动力学计算,在传统的直接蒙特卡罗动力学方法的基础上,提出了一种加权蒙特卡罗动力学方法。该方法通过引入粒子权重的概念,隐式考虑中子俘获反应和裂变反应过程中中子数目的变化,避免了模拟粒子的数目随时间的变化,降低了统计偏差,消除了程序计算过程中粒子的存库操作,提高了计算精度。基于单能点堆模型,开发了中子动力学计算程序NECP-Dandi,进行了大量数值验证与分析,包括无缓发中子、单组缓发中子、六组缓发中子、正阶跃反应性引入、负阶跃反应性引入、正脉冲反应性、负脉冲反应性和正线性反应性引入等情况。数值结果表明,相比于直接蒙特卡罗动力学方法,加权蒙特卡罗动力学方法在计算结果的精度和计算效率上有较为明显的改进,程序结构更为简洁。     

Temperature dependence of the angle resolved photoemission spectra in the undoped cuprates: self-consistent approach to the t-J Holstein model

We develop a novel self-consistent approach for studying the angle resolved photoemission spectra (ARPES) of a hole in the t-J Holstein model giving perfect agreement with numerically exact diagrammatic Monte Carlo (DMC) data at zero temperature for all regimes of electron-phonon coupling. Generalizing the approach to finite temperatures, we find that the anomalous temperature dependence of the ARPES in undoped cuprates is explained by cooperative interplay of coupling of the hole to magnetic fluctuations and strong electron-phonon interaction.     

圆柱坐标系下任意方向辐射强度的源项六流法模拟

基于传统热流法,提出一种圆柱坐标系下的源项六流模型(Source Six Flux,SSF),可快速准确地计算参与性介质内任意方向的出射辐射强度.详细介绍SSF模型的基本原理和求解步骤,以圆柱形吸收、散射、发射性介质为例,模拟其沿任意方向的出射辐射强度,并与反向蒙特卡罗法(Backward Monte Carlo,BMC)和二流法(Two Flux Method,TFM)的计算结果进行比较.结果表明,SSF法与BMC法的计算结果吻合较好,计算精度均高于TFM法,但SSF法的计算效率明显优于BMC法.因此,SSF模型是一种适用于计算任意方向辐射强度问题的高效数值模型.     

A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems

The dynamical mean field theory (DMFT) has emerged as one of the most importantframeworks for theoretical investigations of strongly correlated lattice models and realmaterial systems. Within DMFT, a lattice model can be mapped onto the problem of amagnetic impurity embedded in a self-consistently determined bath. The solution of thisimpurity problem is the most challenging step in this framework. The available numericallyexact methods such as quantum Monte Carlo, numerical renormalization group or exactdiagonalization are naturally unbiased and accurate, but are computationally expensive.Thus, approximate methods, based e.g. on diagrammatic perturbation theory have gainedsubstantial importance. Although such methods are not always reliable in various parameterregimes such as in the proximity of phase transitions or for strong coupling, theadvantages they offer, in terms of being computationally inexpensive, with real frequencyoutput at zero and finite temperatures, compensate for their deficiencies and offer aquick, qualitative analysis of the system behavior. In this work, we have developed such amethod, that can be classified as a multi-orbital iterated perturbation theory (MO-IPT) tostudy N-folddegenerate and non degenerate Anderson impurity models. As applications of the solver, wehave embedded the MO-IPT within DMFT and explored lattice models like the single orbitalHubbard model, covalent band insulator and the multi-orbital Hubbard model fordensity-density type interactions in different parameter regimes. The Hund’s couplingeffects in case of multiple orbitals is also studied. The limitations and quality ofresults are gauged through extensive comparison with data from the numerically exactcontinuous time quantum Monte Carlo method (CTQMC). In the case of the single orbitalHubbard model, covalent band insulators and non degenerate multi-orbital Hubbard models,we obtained an excellent agreement between the Matsubara self-energies of MO-IPT andCTQMC. But for the degenerate multi-orbital Hubbard model, we observe that the agreementwith CTQMC results gets better as we move away from particle-hole symmetry. We have alsointegrated MO-IPT+DMFT with density functional theory based electronic structure methodsto study real material systems. As a test case, we have studied the classic, stronglycorrelated electronic material, SrVO₃. A comparison of density of states and photo emissionspectrum (PES) with results obtained from different impurity solvers and experimentsyields good agreement.     

A new quantum Monte Carlo algorithm in the momentum representation: The sign problem and the Hess-Fairbank effect

An exact numerical algorithm based on the diagrammatic quantum Monte Carlo method in the momentum representation is proposed; in many cases, this algorithm is free of the sign problem and extends the class of models that can be analyzed by cluster methods. The weakening of the sign problem is demonstrated via the determination of the ground state of electrons on a chain in the Hubbard model. The algorithm is applied to the investigation of the behavior of a one-dimensional boson system with attraction in a rotating ring in the region of the Hess-Fairbank effect predicted by Ueda and Leggett. The existence of this effect for a comparatively small number of particles N ～ 10 is confirmed. An analytic boundary of this effect is determined in the limit as N → ∞.     

Systematic improvement of variational Monte Carlo using Lanczos iterations

We present a new numerical technique which combines the variational Monte Carlo and the Lanczos methods without suffering from the fermion sign problem. Lanczos iterations allow systematic improvement of trial wavefunctions while Monte Carlo sampling permits treatment of large lattices. As in the usual Lanczos method we find it useful to symmetrize the starting wavefunction in order to accelerate convergence. We apply our method to the 2D AFM Heisenberg model in the fermionic electron representation, which allows us to compare with results from the equivalent bosonic spin representation. Using d-wave RVB states as starting wavefunctions shows that after only one iteration between 70 and 80% of the difference between the variational energy and the ground state energy (as determined by GFMC) is recovered, and a similar improvement is observed in the second iteration. Leaving the spin-singlet sector by introducing antiferromagnetic correlations reduces the symmetry and the relative improvement in energy drops below 50% for one iteration. Our method allows us also to see trends in observables. Relative to the d-wave RVB states we find an enhancement in the spinspin correlations, consistent with the expectation that the true ground state has long-range order.     

Convergent resummed linear delta expansion in the critical O(N) (phi 2 i) 2 3d Model

The linear delta expansion (LDE) is applied to the critical O(N) phi4 three-dimensional field theory which has been widely used to study the temperature of condensation of dilute weakly interacting homogeneous Bose gases. We study the higher order convergence of the LDE as it is usually applied to this problem. We show how to improve both the large N and finite N=2 LDE results with an efficient resummation technique which accelerates convergence. In the large N limit, it reproduces the known exact result within numerical integration accuracy. In the finite N=2 case, our improved results support the recent numerical Monte Carlo estimates for the transition temperature.     

Accelerated Monte Carlo for Optimal Estimation of Time Series

Asbstract By casting stochastic optimal estimation of time series in path integral form, one can apply analytical and computational techniques of equilibrium statistical mechanics. In particular, one can use standard or accelerated Monte Carlo methods for smoothing, filtering and/or prediction. Here we demonstrate the applicability and efficiency of generalized (nonlocal) hybrid Monte Carlo and multigrid methods applied to optimal estimation, specifically smoothing. We test these methods on a stochastic diffusion dynamics in a bistable potential. This particular problem has been chosen to illustrate the speedup due to the nonlocal sampling technique, and because there is an available optimal solution which can be used to validate the solution via the hybrid Monte Carlo strategy. In addition to showing that the nonlocal hybrid Monte Carlo is statistically accurate, we demonstrate a significant speedup compared with other strategies, thus making it a practical alternative to smoothing/filtering and data assimilation on problems with state vectors of fairly large dimensions, as well as a large total number of time steps.     

Dynamic properties of the Monte Carlo method in statistical mechanics

By means of the Monte Carlo sampling technique the equilibrium thermodynamics of fluids and magnets can be calculated numerically. We show that the questions of convergence and accuracy of this method can be understood in terms of the dynamics of the appropriate stochastic model. Also, we discuss to what extent various choices of transition probabilities lead to different dynamic properties of the system. As examples of applications, we consider Ising and Heisenberg spin systems. The numerical results about the dynamic correlation functions are compared to simple approximations taken from the theory of the kinetic Ising model.     

Antiblockade in Rydberg excitation of an ultracold lattice gas

It is shown that the two-step excitation scheme typically used to create an ultracold Rydberg gas can be described with an effective two-level rate equation, greatly reducing the complexity of the optical Bloch equations. This allows us to efficiently solve the many-body problem of interacting cold atoms with a Monte Carlo technique. Our results reproduce the observed excitation blockade effect. However, we demonstrate that an Autler-Townes double peak structure in the two-step excitation scheme, which occurs for moderate pulse lengths as used in the experiment, can give rise to an antiblockade effect. It is most pronounced for atoms arranged on a lattice. Since the effect is robust against a large number of lattice defects it should be experimentally realizable with an optical lattice created by CO2 lasers.     

基于Dual-Mode MMA+MDD 双模式T/2分数间隔盲均衡算法的研究

均衡技术是用来解决通信系统中码间干扰的常用方法.针对传统恒模算法的收敛速度和稳态剩余码间干扰大的缺点,将双模式多模算法和改进型判决引导算法结合起来,并且应用于分数间隔盲均衡器中.该算法初期用双模式算法收敛均衡器,然后切换到改进型判决引导算法中进一步收敛,由于分数间隔均衡器解决了波特间隔均衡器因抽样率不高带来的频谱混叠问题,从而进一步地提高了均衡效果.蒙特卡罗仿真表明,该算法不仅收敛速度快,而且得到较低的剩余码间干扰.     

A path-sampling scheme for computing thermodynamic properties of a many-body system in a generalized ensemble

We propose to compute the thermodynamic properties of many-body systems using a path-sampling Monte Carlo scheme implemented in a generalized path ensemble. Trial paths are generated through an expanded ensemble using a reversible discretization of Langevins equation of motion. We also show how the systematic errors resulting from the use of a finite time step can rigorously be taken into account in the path-sampling scheme. We find that the degree of convergence of the estimated thermodynamic quantity towards the exact value correlates with the mean acceptance rates of the path-sampling scheme. An application of the path method for simulating glassy systems is finally suggested.Received: 28 January 2004, Published online: 8 June 2004PACS: 82.60.Lf Thermodynamics of solutions - 07.05.Tp Computer modeling and simulation - 64.70.Pf Glass transitions     

A high-order Monte Carlo algorithm for the direct simulation of Boltzmann equation

A high-order algorithm of the direct simulation Monte Carlo (DSMC) method, H-DSMC, has been developed to simulate rarefied flow regimes. The mth order Taylor series expansion has been employed to obtain a more generalized form of the time discretization for the collision part of Boltzmann equation. In the purposed algorithm, the higher order collision terms are introduced as well as higher order terms in the time step of the probabilistic coefficients. These newly implemented higher order terms improve the accuracy and efficiency of the solution and enhance the convergence rate quite significantly. Comparison between results of the classic DSMC method and the H-DSMC method shows the promising performance of the introduced technique.     

The convergence of chaotic integrals

We review the convergence of chaotic integrals computed by Monte Carlo simulation, the trace method, dynamical zeta function, and Fredholm determinant on a simple one-dimensional example: the parabola repeller. There is a dramatic difference in convergence between these approaches. The convergence of the Monte Carlo method follows an inverse power law, whereas the trace method and dynamical zeta function converge exponentially, and the Fredholm determinant converges faster than any exponential. (c) 1997 American Institute of Physics.     

A boundary-based net-exchange Monte Carlo method for absorbing and scattering thick media

A boundary-based net-exchange Monte Carlo method was introduced (JQSRT 74 (2001) 563) that allows to bypass the difficulties encountered by standard Monte Carlo algorithms in the limit of optically thick absorption (and/or for quasi-isothermal configurations). With the present paper, this method is extended to scattering media. Developments are fully 3D, but illustrations are presented for plane parallel configuration. Compared to standard Monte Carlo algorithms, convergence qualities have been improved over a wide range of absorption and scattering optical thicknesses. The proposed algorithm still encounters a convergence difficulty in the case of optically thick, highly scattering media.