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.
Authors / Affiliations: mappings to Contributors and OrganizationsSee all Organizations.
- Engineering and Physical Sciences Research Council [EPSRC]
- European Research Council [ERC]
- Horizon 2020 (through Organization: European Commission [EC])
- Leverhulme Trust
- Ministerio de Ciencia e Innovación
- Ministerio de Economía y Competitividad (MINECO) (through Organization: Ministerio de Economía, Industria y Competitividad / Ministry of Economy, Industry and Competitiveness [MINECO])