XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
QSCP logo Abstract
 Main | Registration | Abstract Submission | List of Registrants | List of Abstracts | Program 
Accommodation | Location and Access | Previous Workshops | ISTCP-VII | Photos
Oral presentations only. Posters only. Show all.

Modifications for the electron and the polarization propagator formalisms
Masaaki Saitow1, Tomonori Ida2, and Yuji Mochizuki1
1 Department of Chemistry and Research Center for Smart Molecules, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan
2 Department of Chemistry, Kanazawa University, Kakuma-machi, Kanazawa 920-1192, Japan
We have derived some improvements for the ab initio Green's function formalisms including the electron and the polarization propagators. For the former case, which describes one-electron detachment process, a spin adapted formalism was derived by considering spin-coupling of the configuration space explicitly. And this approach gives improved description for the open-shell species over the conventional method, although the working equation become rather cumbersome because of the structure of the spin functions. And for the polarization propagator theory, two distinct modifications for the second order framework are shown. The first approach is specifically effective for the Rydberg excitation, in which drastic rearrangement of the charges occur, and recognizable as a branch of denominator shift approach. The second approach improves the differential correlation in terms of the ground and excited states and gives good results for the strongly degenerated states. Both methods retain the polynomial scaling to O(N^5) .



 Main | Registration | Abstract Submission | List of Registrants | List of Abstracts | Program 
Accommodation | Location and Access | Previous Workshops | ISTCP-VII | Photos