Memory in time-dependent density functional theory.
Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel. For states that can be evolved from a ground state, all initial-state dependence is a dependence on a pseudo-prehistory, providing a route to excited-state densities from time-dependent density functional theory.
Maitra
Neepa T
NT
Department of Chemistry and Chemical Biology, Rutgers University, 610 Taylor Road, Piscataway, New Jersey 08854, USA.
Burke
Kieron
K
Woodward
Chris
C