Harnessing molecular excited states with Lanczos chains

Stefano Baroni, Ralph Gebauer, O. Bariş Malcioglu, Yousef Saad, Paolo Umari, Jiawei Xian

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20 Scopus citations


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 languageEnglish (US)
Article number074204
JournalJournal of Physics Condensed Matter
Issue number7
StatePublished - Feb 3 2010

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© 2010 IOP Publishing Ltd.


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