Manifold curvature and Ehrenfest forces with a moving basis

Known force terms arising in the Ehrenfest dynamics of quantum electrons and classical nuclei, due to a moving basis set for the former, can be understood in terms of the curvature of the manifold hosting the quantum states of the electronic subsystem. Namely, the velocity-dependent terms appearing...

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Veröffentlicht in:SciPost physics 2022-01, Vol.12 (1), p.020, Article 020
Hauptverfasser: Halliday, Jessica, Artacho, Emilio
Format: Artikel
Sprache:eng
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Zusammenfassung:Known force terms arising in the Ehrenfest dynamics of quantum electrons and classical nuclei, due to a moving basis set for the former, can be understood in terms of the curvature of the manifold hosting the quantum states of the electronic subsystem. Namely, the velocity-dependent terms appearing in the Ehrenfest forces on the nuclei acquire a geometrical meaning in terms of the intrinsic curvature of the manifold, while Pulay terms relate to its extrinsic curvature.
ISSN:2542-4653
2542-4653
DOI:10.21468/SciPostPhys.12.1.020