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.

Harnessing molecular excited states with Lanczos chains / Baroni, S.; Gebauer, R.; Malcioglu, Osman Baris; Saad, Y.; Umari, P.; Xian, J. W.. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 22:7(2010), pp. 1-8. [10.1088/0953-8984/22/7/074204]

Harnessing molecular excited states with Lanczos chains

Baroni, S.;Malcioglu, Osman Baris;
2010-01-01

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.
2010
22
7
1
8
074204
Baroni, S.; Gebauer, R.; Malcioglu, Osman Baris; Saad, Y.; Umari, P.; Xian, J. W.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16910
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