69 citations · 121 across the 6 of their papers we have counts for
6 papers
Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2
Rachel Steinitz-Eliyahu, Galit Cohen, Guy Vosco +3
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust inst…
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…
Non-adiabaticity from first principles: the exact-factorization approach for solids
Galit Cohen, Rachel Steinitz-Eliyahu, E. K. U. Gross +2
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenh…
Fock space embedding theory for strongly correlated topological phases
Ryan Requist, E. K. U. Gross
A many-body wave function can be factorized in Fock space into a marginal amplitude describing a set of strongly correlated orbitals and a conditional amplitude for the remaining w…
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…
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…