Can Electron Propagator Methods Be Used To Improve Polarization Propagator Methods?

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Abstrakt

Calculations of Rydberg excitation energies with the second-order polarization propagator approximation (SOPPA) often produce results which are more in error than the random phase approximation (RPA), which formally is the first-order model. This is obviously because of cancellation of errors at the RPA level. On the other hand, valence excitation energies behave as expected, and they are systematically improved in SOPPA compared to RPA. Note that a Rydberg series is related to one of the ionization thresholds of the molecule, and it is thus obvious that a good description of the ionization limits is necessary in order to calculate good values for the Rydberg excitations. From perturbative electron propagator methods it is well-known that the second-order level is inadequate to obtain good ionization energies. It is also known from electron propagator methods that partial inclusion of higher-order terms can greatly improve the ionization energies. In this work it will be investigated if the lessons from electron propagator models can be used to improve to the calculation of Rydberg excitations in perturbative polarization propagator methods.
OriginalsprogEngelsk
TitelCOMPUTATION IN MODERN SCIENCE AND ENGINEERING : Proceedings of the International Conference on Computational Methods in Science and Engineering (ICCMSE 2007)Corfu, Greece,  25-30 September 2007Volume 2, Part A
RedaktørerTheodore E. Simos, George Maroulis
Antal sider2
ForlagAmerican Institute of Physics
Publikationsdato2008
Sider191-192
ISBN (Trykt)978-0-7354-0478-6
StatusUdgivet - 2008
BegivenhedInternational Conference on Computational Methods in Science and Engineering (ICCMSE 2007) - Corfu, Grækenland
Varighed: 25. sep. 200730. sep. 2007

Konference

KonferenceInternational Conference on Computational Methods in Science and Engineering (ICCMSE 2007)
LandGrækenland
ByCorfu
Periode25/09/200730/09/2007
NavnAIP CONFERENCE PROCEEDINGS
Nummer963
ISSN0094-243X

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  • Citationsformater

    Jensen, H. J. A. (2008). Can Electron Propagator Methods Be Used To Improve Polarization Propagator Methods? I T. E. Simos, & G. Maroulis (red.), COMPUTATION IN MODERN SCIENCE AND ENGINEERING: Proceedings of the International Conference on Computational Methods in Science and Engineering (ICCMSE 2007)Corfu, Greece,  25-30 September 2007Volume 2, Part A (s. 191-192). American Institute of Physics. AIP CONFERENCE PROCEEDINGS, Nr. 963