Application of advanced diagonalization methods to quantum spin systems.

Abstract

Quantum spin models play an important role in theoretical condensed matter physics and quantum information theory. One numerical technique that is frequently used in studies of quantum spin systems is exact diagonalization. In this approach, numerical methods are used to find the lowest eigenvalues and associated eigenvectors of the Hamilton matrix of the quantum system. The computational problem is thus to determine the lowest eigenpairs of an extremely large, sparse matrix. Although many sophisticated iterative techniques for the determination of a small number of lowest eigenpairs can be found in the literature, most exact diagonalization studies of quantum spin systems have employed the Lanczos algorithm. In contrast to this, other methods have been applied very successfully to the similar problem of electronic structure calculations. The well known VASP code for example uses a Block Davidson method as well as the residual-minimization - direct inversion of the iterative subspace algorithm (RMM-DIIS). The Davidson algorithm is closely related to the Lanczos method but usually needs less iterations. The RMM-DIIS method was originally proposed by Pulay and later modified by Wood and Zunger. The RMM-DIIS method is particularly interesting if more than one eigenpair is sought since it does not require orthogonalization of the trial vectors at each step. In this work I study the efficiency of the Lanczos, Block Davidson and RMM-DIIS method when applied to basic quantum spin models like the spin-1/2 Heisenberg chain, ladder and dimerized ladder. I have implemented all three methods and are currently applying the methods to the different models. In our presentation I will compare the three algorithms based on the number of iterations to achieve convergence, the required computational time. An Intel's Many-Integrated Core architecture with Intel Xeon Phi coprocessor 5110P integrates 60 cores with 4 hardware threads per core was used for RMM-DIIS method, the achieved parallel speedups were compared with those obtained on a conventional multi-core system.