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Fast diagonalization of evolving matrices: application to spin-fermion models

Gonzalo Alvarez1,2, Phani K V V Nukala1 and Eduardo D'Azevedo1

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Large scale simulation of the colossal magnetoresistance effect in manganites using spin-fermion models is often hampered due to the high computational cost associated with computing the eigenvalues of each of the successive Hamiltonian matrices. Consequently, current spin-fermion model simulations contain no more than 63 sites or the equivalent for lower dimensions. This imposes severe limitations on the kinds of physical systems that can be studied; for example, the Mn spin concentration in diluted semiconductors has to be high enough to be numerically tractable, and the study of many band systems becomes computationally difficult. This study presents an algorithm that directly updates the spectrum of a successive Hamiltonian matrix on the basis of the spectrum of the previous Hamiltonian matrix. This eigenvalue updating algorithm significantly reduces the computational bottleneck involved in recomputing the spectrum of the Hamiltonian matrices each time a local configurational change is accepted, thereby allowing the simulation of much larger lattice system sizes. The serial version of the algorithm is an order of magnitude faster than the approaches based on direct diagonalization. In addition, this algorithm is amenable to parallel computation and retains excellent accuracy even after many updates.


Keywords

phase transformations (theory)

disordered systems (theory)

Anderson model (theory)

Hubbard and related models (theory)

PACS

75.47.Gk Colossal magnetoresistance

75.40.Mg Numerical simulation studies

75.60.Ej Magnetization curves, hysteresis, Barkhausen and related effects

75.47.Lx Manganites

75.10.Dg Crystal-field theory and spin Hamiltonians

MSC

15A18 Eigenvalues, singular values, and eigenvectors

82B80 Numerical methods (Monte Carlo, series resummation, etc.) (See also 65-XX, 81T80)

82D40 Magnetic materials

82B20 Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs

15A30 Algebraic systems of matrices (See also 16S50, 20Gxx, 20Hxx)

65C05 Monte Carlo methods

Subjects

Condensed matter: electrical, magnetic and optical

Dates

Issue 08 (August 2007)

Received 29 May 2007, accepted for publication 17 June 2007

Published 1 August 2007



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