Monte Carlo determination of multiple extremal eigenpairs.

We present a Monte Carlo algorithm that allows the simultaneous determination of a few extremal eigenpairs of a very large matrix without the need to compute the inner product of two vectors or store all the components of any one vector. The algorithm, a Monte Carlo implementation of a deterministic one we recently benchmarked, is an extension of the power method. In the implementation presented, we used a basic Monte Carlo splitting and termination method called the comb, incorporated the weight cancellation method of Arnow et al, and exploited a sampling method, the sewing method, that does a large state space sampling as a succession of small state space samplings. We illustrate the effectiveness of the algorithm by its determination of the two largest eigenvalues of the transfer matrices for variously sized two-dimensional, zero-field Ising models. While very likely useful for other transfer-matrix problems, the algorithm is however quite general and should find application to a larger variety of problems requiring a few dominant eigenvalues of a matrix.

[1]  M P Nightingale,et al.  Optimization of ground- and excited-state wave functions and van der Waals clusters. , 2001, Physical review letters.

[2]  D. Ceperley,et al.  The calculation of excited state properties with quantum Monte Carlo , 1988 .

[3]  Nightingale,et al.  Chiral exponents of the square-lattice frustrated XY model: A Monte Carlo transfer-matrix calculation. , 1993, Physical review. B, Condensed matter.

[4]  B. Kaufman Crystal Statistics: II. Partition Function Evaluated by Spinor Analysis. III. Short-Range Order in a Binary Ising Lattice. , 1949 .

[5]  W. J. Camp,et al.  Decay of Order in Classical Many-Body Systems. I. Introduction and Formal Theory , 1972 .

[6]  Thijssen,et al.  Monte Carlo transfer-matrix study of the frustrated XY model. , 1990, Physical review. B, Condensed matter.

[7]  D. Stump Application of the projector Monte Carlo method to the transfer matrix of the classical XY model , 1986 .

[8]  L. Onsager Crystal statistics. I. A two-dimensional model with an order-disorder transition , 1944 .

[9]  M. P. Nightingale,et al.  Monte Carlo computation of correlation times of independent relaxation modes at criticality , 2000, cond-mat/0001251.

[10]  Vladimir Privman,et al.  Finite-size effects at first-order transitions , 1983 .

[11]  J. H. Wilkinson The algebraic eigenvalue problem , 1966 .

[12]  White,et al.  Sign problem in the numerical simulation of many-electron systems. , 1990, Physical review. B, Condensed matter.

[13]  Amplitude ratios for the mass spectrum of the 2D Ising model in the highT,H≠ 0 phase , 2004, hep-lat/0408044.

[14]  Nightingale,et al.  Dynamic exponent of the two-dimensional Ising model and Monte Carlo computation of the subdominant eigenvalue of the stochastic matrix. , 1996, Physical review letters.

[15]  Thomas E. Booth,et al.  Computing the Higher k-Eigenfunctions by Monte Carlo Power Iteration: A Conjecture , 2003 .

[16]  Colin J. Thompson,et al.  Mathematical Statistical Mechanics , 1972 .

[17]  Gene H. Golub,et al.  Matrix computations , 1983 .

[18]  Nightingale,et al.  Monte Carlo calculation of free energy, critical point, and surface critical behavior of three-dimensional Heisenberg ferromagnets. , 1988, Physical review letters.

[19]  T. Koma A new Monte Carlo power method for the eigenvalue problem of transfer matrices , 1993 .

[20]  Nightingale,et al.  Gap of the linear spin-1 Heisenberg antiferromagnet: A Monte Carlo calculation. , 1986, Physical review. B, Condensed matter.

[21]  M. Hasenbusch,et al.  Critical amplitudes and mass spectrum of the 2d Ising model in a magnetic field , 2000 .

[22]  Elliott W. Montroll,et al.  Statistical Mechanics of Nearest Neighbor Systems , 1941 .

[23]  Computing masses from effective transfer matrices. , 1993, Physical review. D, Particles and fields.

[24]  C J Umrigar,et al.  Optimization of quantum Monte Carlo wave functions by energy minimization. , 2007, The Journal of chemical physics.

[25]  C. J. Umrigar,et al.  Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics , 1998, cond-mat/9804288.

[26]  Numerical transfer-matrix study of surface-tension anisotropy in Ising models on square and cubic lattices. , 1993, Physical review. B, Condensed matter.

[27]  M. Kalos,et al.  Green’s function Monte Carlo for few fermion problems , 1982 .

[28]  Thomas E. Booth,et al.  Multiple extremal eigenpairs by the power method , 2008, J. Comput. Phys..

[29]  Study of the 2d Ising model with mixed perturbation , 2002, hep-th/0208016.

[30]  Finite-Size Corrections To Correlation Function And Susceptibility In 2d Ising Model , 2006 .

[31]  Thomas E. Booth,et al.  Sewing algorithm , 2009, Comput. Phys. Commun..

[32]  Wai-Mee Ching,et al.  Sparse matrix technology tools in APL , 1990 .

[33]  H. Wilf Mathematics for the Physical Sciences , 1976 .

[34]  Pierre-Nicholas Roy,et al.  Excited States of weakly bound bosonic clusters: discrete variable representation and quantum Monte Carlo. , 2006, The journal of physical chemistry. A.

[35]  T. Booth Power Iteration Method for the Several Largest Eigenvalues and Eigenfunctions , 2006 .