Abstract
The recursion method of Haydock, Heine and Kelly is a powerful tool for calculating diagonal matrix elements of the resolvent of quantum-mechanical Hamiltonian operators by elegantly expressing them in terms of continued fractions. In this paper we extend the recursion method to off-diagonal matrix elements of general (possibly non-Hermitian) operators and apply it to the simulation of molecular optical absorption and photoemission spectra within time-dependent density-functional and many-body perturbation theories, respectively. This method is demonstrated with a couple of applications to the optical absorption and photoemission spectra of the caffeine molecule.
Original language | English (US) |
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Article number | 074204 |
Journal | Journal of Physics Condensed Matter |
Volume | 22 |
Issue number | 7 |
DOIs | |
State | Published - Feb 3 2010 |
Bibliographical note
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