Control of the finite size corrections in exact diagonalization studies

We study the possibility of controlling the finite size corrections in exact diagonalization studies quantitatively. We consider the one- and two dimensional Hubbard model. We show that the finite-size corrections can be be reduced systematically by a grand-canonical integration over boundary conditions. We find, in general, an improvement of one order of magnitude with respect to studies with periodic boundary conditions only. We present results for ground-state properties of the 2D Hubbard model and an evaluation of the specific heat for the 1D and 2D Hubbard model.Comment: Phys. Rev. B (Brief Report), in pres

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

Spin-excitation spectra and resistance minima in amorphous ferromagnetic alloys

Resistance minima have been found in recent years to occur in amorphous ferromagnetic alloys below the magnetic ordering temperature. Although a well-developed theory exists for resistance minima in very dilute alloys, the meaning of the phenomena has remained in question for alloys in which the neglect of spin-spin interactions is not justifiable. In this paper it is shown that the observation of resistance minima implies that these alloys have a finite density of near zero frequency excitations. Specifically, the theory of inverse transport coefficients, reformulated in terms of linear response, is used to derive a general expression for the resistivity due to the conduction-electron-spin interaction. Expanding perturbatively, the nth-order contribution is determined by an nth-order spin correlation function. To third order it is shown that the coefficient of the lnk T term responsible for the resistance anomaly according to the accepted Kondo theory receives contributions in the low-temperature limit only from those parts of the spin correlation functions which have frequencies less than k TK /ℏ where TK is the Kondo temperature

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

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

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

Order N Monte Carlo Algorithm for Fermion Systems Coupled with Fluctuating Adiabatical Fields

An improved algorithm is proposed for Monte Carlo methods to study fermion systems interacting with adiabatical fields. To obtain a weight for each Monte Carlo sample with a fixed configuration of adiabatical fields, a series expansion using Chebyshev polynomials is applied. By introducing truncations of matrix operations in a systematic and controlled way, it is shown that the cpu time is reduced from O(N^3) to O(N) where N is the system size. Benchmark results show that the implementation of the algorithm makes it possible to perform systematic investigations of critical phenomena using system-size scalings even for an electronic model in three dimensions, within a realistic cpu timescale.Comment: 9 pages with 4 fig

Description of recent large-qq neutron inclusive scattering data from liquid 4^4He

We report dynamical calculations for large-$q$ structure functions of liquid $^4$He at $T$=1.6 and 2.3 K and compare those with recent MARI data. We extend those calculations far beyond the experimental range q\le 29\Ain in order to study the approach of the response to its asymptotic limit for a system with interactions having a strong short-range repulsion. We find only small deviations from theoretical $1/q$ behavior, valid for smooth $V$. We repeat an extraction by Glyde et al of cumulant coefficients from data. We argue that fits determine the single atom momentum distribution, but express doubt as to the extraction of meaningful Final State Interaction parameters.Comment: 37 pages, 13 postscript fig

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