223 citations · 888 across the 34 of their papers we have counts for
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Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
Chen Li, Ryan Requist, E. K. U. Gross
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the…
Energy, Momentum and Angular Momentum Transfer Between Electrons and Nuclei
Chen Li, Ryan Requist, E. K. U. Gross
The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dep…
Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF
Chen Li, Ryan Requist, E. K. U. Gross
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density func…
Asymptotic analysis of the Berry curvature in the Jahn-Teller model
Ryan Requist, Cesar R. Proetto, E. K. U. Gross
The effective Hamiltonian for the linear Jahn-Teller model describes the coupling between two electronic states and two vibrational modes in molecules or bulk crystal…
Exact factorization-based density functional theory of electrons and nuclei
Ryan Requist, E. K. U. Gross
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density , the nuclear wavefuncti…
Molecular geometric phase from the exact electron-nuclear factorization
Ryan Requist, Falk Tandetzky, E. K. U. Gross
The Born-Oppenheimer electronic wavefunction picks up a topological phase factor , a special case of Berry phase, when it is transported around a conical inter…