Solution of the large matrix equations which occur in response theory

Jeppe Olsen*, Hans Jørgen Aa Jensen, Poul Jørgensen

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The eigenvalue equation and the sets of linear equations that occur in linear and nonlinear response function calculations have a specific paired structure. We have developed iterative algorithms which utilize this structure to efficiently solve the equations. The algorithms have been designed so they do not require the matrices to be explicitly available, which makes it possible to perform accurate calculations with a dimension of maybe 106. Numerical tests show convergence behavior superior to previously suggested algorithms.

TidsskriftJournal of Computational Physics
Udgave nummer2
Sider (fra-til)265-282
Antal sider18
StatusUdgivet - 1. jan. 1988

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