We present an efficient method to compute nonadiabatic couplings (NACs) between the
electronically ground and excited states of molecules, within the framework of time …

The Tamm-Dancoff approximation (TDA), widely used in physics to decouple excitations and
de-excitations, is well known to be good for the calculation of excitation energies but not for …

We present the all-electron scheme of calculating nonadiabatic couplings (NACs) from time-
dependent density functional theory (TDDFT) using atomic orbital basis. The formal …

We present extensive calculations of nonadiabatic couplings (NACs) between the
electronically ground and excited states of molecules, using time-dependent density …

Recently, we have proposed a scheme for the calculation of nonadiabatic couplings and
nonadiabatic coupling vectors within linear response time-dependent density functional …

First-order nonadiabatic coupling matrix elements (NACMEs) are key for phenomena such
as nonradiative transitions and excited-state decay, yet a consistent and practical first …

Time-dependent density functional (response) theory (TDDF (R) T) is applied almost
exclusively in its adiabatic approximation (ATDDFT), which is restricted to predominantly …

We present a complete derivation of derivative couplings between excited states in the
framework of adiabatic time-dependent density functional response theory. Explicit working …

In this note, we show that the development for the calculation of nonadiabatic coupling
vectors in the framework of TDDFT introduced by the authors in the series of recent …

Although useful to extract excitation energies of states of double-excitation character in time-
dependent density functional theory that are missing in the adiabatic approximation, the …