Harnessing molecular excited states with Lanczos chains

2010-02-24
Baroni, Stefano
Gebauer, Ralph
Malcıoğlu, Osman Barış
Saad, Yousef
Umari, Paolo
Xian, Jiawei
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.

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, vol. 22, no. 7, pp. 0–0, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/42364.