An alternative implementation of the Lanczos algorithm for wavefunction propagation

DOI10.1088/0305-4470/39/7/013zbMATH Open1085.81058OpenAlexW3103088114MaRDI QIDQ3379341FDOQ3379341

Authors Quanlin Jie, Dunhuan Liu 

Publication date 6 April 2006

Published in Journal of Physics A: Mathematical and General (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/quant-ph/0601024

Mathematics Subject Classification ID

Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45) Molecular physics (81V55)

Abstract: We reformulate the Lanczos algorithm for quantum wave function propagation in terms of variational principle. By including some basis states of previous time steps into the variational subspace, the resultant accuracy increases by several orders. Numerical errors of the alternative method accumulate much slower than that of the original Lanczos method. There is almost no extra numeric cost for the gaining of the accuracy, i.e., the accuracy increase needs no extra operations of the Hamiltonian acting on state vectors, which are the major numeric cost for wave function propagation. A wave packet moving in a 2-dimensional H'enon-Heiles model serves as an illustration. This method is suitable for small time step propagation of quantum wave functions in large scale time dependent calculations where the operations of the Hamiltonian acting on state vectors are expensive.

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