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Transport properties of molecular junctions from many-body perturbation theory

✍ Scribed by Rangel, T.; Ferretti, A.; Trevisanutto, P. E.; Olevano, V.; Rignanese, G.-M.

Book ID
127146581
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
305 KB
Volume
84
Category
Article
ISSN
1098-0121

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The Be-H2 insertion reaction is used as a model to study the application of quasidegenerate many-body perturbation theory (QDMBPT) to polyatomic molecules where the pattern of quasidegenerate orbitals varies greatly with geometry. Full active valence space QDMBPT calculations are compared with the e