Harnessing molecular excited states with Lanczos chains

2010-02-24
Baroni, Stefano
Gebauer, Ralph
Malcıoğlu, Osman Barış
Saad, Yousef
Umari, Paolo
Xian, Jiawei
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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.
General Materials Science, Condensed Matter Physics
https://hdl.handle.net/11511/42364
JOURNAL OF PHYSICS-CONDENSED MATTER
Department of Physics, Article

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Citation Formats
S. Baroni, R. Gebauer, O. B. Malcıoğlu, Y. Saad, P. Umari, and J. Xian, “Harnessing molecular excited states with Lanczos chains,” JOURNAL OF PHYSICS-CONDENSED MATTER, pp. 0–0, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42364.
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