TIME DEPENDENT DENSITY FUNCTIONAL THEORY ... - TDDFT.org

Aspects of non-adiabaticity in TDDFT
Neepa Maitra
Department of Physics and Astronomy Hunter College and City University of New York
Memory is a feature of time-dependent density functionals that is well-known to exist but little
understood. Indeed, the vast majority of TDDFT calculations utilise adiabatic approximations,
where memory is entirely neglected. In this talk, I review some formal aspects of memory in
TDDFT, and point out its significance in quantum control problems. I shall discuss some applications
in linear response where non-adiabaticity plays a prominent role; these include the description
of states of significant double excitation character and long-range charge transfer states.
22