956 citations · 6.7k across the 107 of their papers we have counts for
7 papers · 1 filter
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…
Bootstrap kernel for organic low dimensional systems; PPV, pentacene and picene
S. Sharma, J. K. Dewhurst, E. K. U. Gross
We apply the bootstrap kernel within time dependent density functional theory to study one-dimensional chain of organic polymer poly-phenylene-vinylene and molecular crystals of pi…
Optimal control of strong-field ionization with time-dependent density-functional theory
M. Hellgren, E. Rasanen, E. K. U. Gross
We show that quantum optimal control theory (OCT) and time-dependent density-functional theory (TDDFT) can be combined to provide realistic femtosecond laser pulses for an enhanced…
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…
Potential functionals versus density functionals
Attila Cangi, E. K. U. Gross, Kieron Burke
Potential functional approximations are an intriguing alternative to density functional approximations. The potential functional that is dual to the Lieb density functional is defi…
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…