956 citations · 6.7k across the 107 of their papers we have counts for
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Exact Electronic Potentials in Coupled Electron-Ion Dynamics
Yasumitsu Suzuki, Ali Abedi, Neepa T. Maitra +2
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics invol…
A discontinuous functional for linear response time-dependent density functional theory: the exact-exchange kernel and approximate forms
M. Hellgren, E. K. U. Gross
We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density functional theory with an emphasis on its discontinuity at integer particle numbers. It was…
Optimal control theory for quantum-classical systems: Ehrenfest Molecular Dynamics based on time-dependent density-functional theory
Alberto Castro, E. K. U. Gross
We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a…
Steps in the exact time-dependent potential energy surface
Ali Abedi, Federica Agostini, Yasumitsu Suzuki +1
We study the exact Time-Dependent Potential Energy Surface (TDPES) in the presence of strong non-adiabatic coupling between the electronic and nuclear motion. The concept of the TD…