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 |
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Hauptverfasser: | , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 2542-4653 2542-4653 |
DOI: | 10.21468/SciPostPhys.12.1.020 |