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

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Abstract

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.
Original languageEnglish
Title of host publicationCOMPUTATION 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
EditorsTheodore E. Simos, George Maroulis
Number of pages2
PublisherAmerican Institute of Physics
Publication date2008
Pages191-192
ISBN (Print)978-0-7354-0478-6
Publication statusPublished - 2008
EventInternational Conference on Computational Methods in Science and Engineering (ICCMSE 2007) - Corfu, Greece
Duration: 25. Sept 200730. Sept 2007

Conference

ConferenceInternational Conference on Computational Methods in Science and Engineering (ICCMSE 2007)
Country/TerritoryGreece
CityCorfu
Period25/09/200730/09/2007
SeriesAIP Conference Proceedings
Number963
ISSN0094-243X

Keywords

  • Electron Propagator, SOPPA, Second Order Polarization Propagator Approximation, Rydberg states

Fingerprint

Dive into the research topics of 'Can Electron Propagator Methods Be Used To Improve Polarization Propagator Methods?'. Together they form a unique fingerprint.

Cite this