A Monte Carlo Method for Fermion Systems Coupled with Classical Degrees of Freedom

A new Monte Carlo method is proposed for fermion systems interacting with classical degrees of freedom. To obtain a weight for each Monte Carlo sample with a fixed configuration of classical variables, the moment expansion of the density of states by Chebyshev polynomials is applied instead of the direct diagonalization of the fermion Hamiltonian. This reduces a cpu time to scale as $O(N_{\rm dim}^{2} \log N_{\rm dim})$ compared to $O(N_{\rm dim}^{3})$ for the diagonalization in the conventional technique; $N_{\rm dim}$ is the dimension of the Hamiltonian. Another advantage of this method is that parallel computation with high efficiency is possible. These significantly save total cpu times of Monte Carlo calculations because the calculation of a Monte Carlo weight is the bottleneck part. The method is applied to the double-exchange model as an example. The benchmark results show that it is possible to make a systematic investigation using a system-size scaling even in three dimensions within a realistic cpu timescale.Comment: 6 pages including 4 figure

Calculation of Densities of States and Spectral Functions by Chebyshev Recursion and Maximum Entropy

We present an efficient algorithm for calculating spectral properties of large sparse Hamiltonian matrices such as densities of states and spectral functions. The combination of Chebyshev recursion and maximum entropy achieves high energy resolution without significant roundoff error, machine precision or numerical instability limitations. If controlled statistical or systematic errors are acceptable, cpu and memory requirements scale linearly in the number of states. The inference of spectral properties from moments is much better conditioned for Chebyshev moments than for power moments. We adapt concepts from the kernel polynomial approximation, a linear Chebyshev approximation with optimized Gibbs damping, to control the accuracy of Fourier integrals of positive non-analytic functions. We compare the performance of kernel polynomial and maximum entropy algorithms for an electronic structure example.Comment: 8 pages RevTex, 3 postscript figure

Formation and decay of electron-hole droplets in diamond

We study the formation and decay of electron-hole droplets in diamonds at both low and high temperatures under different excitations by master equations. The calculation reveals that at low temperature the kinetics of the system behaves as in direct-gap semiconductors, whereas at high temperature it shows metastability as in traditional indirect-gap semiconductors. Our results at low temperature are consistent with the experimental findings by Nagai {\em et al.} [Phys. Rev. B {\bf 68}, 081202 (R) (2003)]. The kinetics of the e-h system in diamonds at high temperature under both low and high excitations is also predicted.Comment: 7 pages, 8 figures, revised with some modifications in physics discussion, to be published in PR

Fast algorithm for calculating two-photon absorption spectra

We report a numerical calculation of the two-photon absorption coefficient of electrons in a binding potential using the real-time real-space higher-order difference method. By introducing random vector averaging for the intermediate state, the task of evaluating the two-dimensional time integral is reduced to calculating two one-dimensional integrals. This allows the reduction of the computation load down to the same order as that for the linear response function. The relative advantage of the method compared to the straightforward multi-dimensional time integration is greater for the calculation of non-linear response functions of higher order at higher energy resolution.Comment: 4 pages, 2 figures. It will be published in Phys. Rev. E on 1, March, 199

Consistent Application of Maximum Entropy to Quantum-Monte-Carlo Data

Bayesian statistics in the frame of the maximum entropy concept has widely been used for inferential problems, particularly, to infer dynamic properties of strongly correlated fermion systems from Quantum-Monte-Carlo (QMC) imaginary time data. In current applications, however, a consistent treatment of the error-covariance of the QMC data is missing. Here we present a closed Bayesian approach to account consistently for the QMC-data.Comment: 13 pages, RevTeX, 2 uuencoded PostScript figure

Competition Between Antiferromagnetic Order and Spin-Liquid Behavior in the Two-Dimensional Periodic Anderson Model at Half-Filling

We study the two-dimensional periodic Anderson model at half-filling using quantum Monte Carlo (QMC) techniques. The ground state undergoes a magnetic order-disorder transition as a function of the effective exchange coupling between the conduction and localized bands. Low-lying spin and charge excitations are determined using the maximum entropy method to analytically continue the QMC data. At finite temperature we find a competition between the Kondo effect and antiferromagnetic order which develops in the localized band through Ruderman-Kittel-Kasuya-Yosida interactions.Comment: Revtex 3.0, 10 pages + 5 figures, UCSBTH-94-2

Elemental and mineralogical analyses using geochemical logs from the Cajon Pass Scientific Drillhole, California, and their preliminary comparison with core analyses

Estimates of elemental and mineralogical abundances from geochemical logs are compared to preliminary chemical and modal analyses from cores in the Cajon Pass Scientific Drillhole. Accuracies of log-computed weight percent oxide and mineralogy determinations range from 10 to 30%

Quasiparticle Dispersion of the 2D Hubbard Model: From an Insulator to a Metal

On the basis of Quantum-Monte-Carlo results the evolution of the spectral weight $A(\vec k, \omega)$ of the two-dimensional Hubbard model is studied from insulating to metallic behavior. As observed in recent photoemission experiments for cuprates, the electronic excitations display essentially doping-independent features: a quasiparticle-like dispersive narrow band of width of the order of the exchange interaction $J$ and a broad valence- and conduction-band background. The continuous evolution is traced back to one and the same many-body origin: the doping-dependent antiferromagnetic spin-spin correlation.Comment: 11 pages, REVtex, 4 figures (in uuencoded postscript format

Chebyshev approach to quantum systems coupled to a bath

We propose a new concept for the dynamics of a quantum bath, the Chebyshev space, and a new method based on this concept, the Chebyshev space method. The Chebyshev space is an abstract vector space that exactly represents the fermionic or bosonic bath degrees of freedom, without a discretization of the bath density of states. Relying on Chebyshev expansions the Chebyshev space representation of a bath has very favorable properties with respect to extremely precise and efficient calculations of groundstate properties, static and dynamical correlations, and time-evolution for a great variety of quantum systems. The aim of the present work is to introduce the Chebyshev space in detail and to demonstrate the capabilities of the Chebyshev space method. Although the central idea is derived in full generality the focus is on model systems coupled to fermionic baths. In particular we address quantum impurity problems, such as an impurity in a host or a bosonic impurity with a static barrier, and the motion of a wave packet on a chain coupled to leads. For the bosonic impurity, the phase transition from a delocalized electron to a localized polaron in arbitrary dimension is detected. For the wave packet on a chain, we show how the Chebyshev space method implements different boundary conditions, including transparent boundary conditions replacing infinite leads. Furthermore the self-consistent solution of the Holstein model in infinite dimension is calculated. With the examples we demonstrate how highly accurate results for system energies, correlation and spectral functions, and time-dependence of observables are obtained with modest computational effort.Comment: 18 pages, 13 figures, to appear in Phys. Rev.