Probing electron correlation in molecules via quantum fluxes
- We present quantum simulations of a vibrating hydrogen molecule H-2 and address the issue of electron correlation. After appropriately setting the frame and the observer plane, we were able to determine precisely the number of electrons and nuclei which actually flow by evaluating electronic and nuclear fluxes. This calculation is repeated for three levels of quantum chemistry, for which we account for no correlation, Hartree-Fock, static correlation, and dynamic correlation. Exciting each of these systems with the same amount of energy, we show that the electron correlation can be revealed with the knowledge of quantum fluxes. This is evidenced by a clear sensitivity of these fluxes to electron correlation. In particular, we find that this correlation remarkably enhances more electronic yield than the nuclear one. It turns out that less electrons accompany the nuclei in Hartree-Fock than in the correlation cases.
Verfasserangaben: | A. Kenfack, Shiladitya Banerjee, Beate PaulusORCiD |
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DOI: | https://doi.org/10.1103/PhysRevA.85.032501 |
ISSN: | 1050-2947 |
Titel des übergeordneten Werks (Englisch): | Physical review : A, Atomic, molecular, and optical physics |
Verlag: | American Physical Society |
Verlagsort: | College Park |
Publikationstyp: | Wissenschaftlicher Artikel |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2012 |
Erscheinungsjahr: | 2012 |
Datum der Freischaltung: | 26.03.2017 |
Band: | 85 |
Ausgabe: | 3 |
Seitenanzahl: | 6 |
Fördernde Institution: | Freie Universitat Berlin, via the Center for Scientific Simulation; Freie Universitat Berlin, via the Center of International Collaboration |
Organisationseinheiten: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer Review: | Referiert |