Time-dependent ground state

We wish to prove that as the adiabatic limit is approached, the zeros of the component amplitude for the time-dependent ground state (TDGS, to be presently explained) are such that for an overwhelming number of zeros b, Imtr > 0 and for a fewer number of other zeros Imtj 1/A 2n/[Pg.116]

Wigner rotation/adiabatic-to-diabatic transformation matrices, 92 Time-dependent ground state (TDGS), molecular systems, component amplitude analysis, near-adiabatic limit, 220-224... 

In this paper we investigate the time dependent ground state hole spectrum of cresyl violet in polar solvents by means of subpicosecond transient absorption spectroscopy. The time correlation function expressed by eq (7) showed large difference in time profiles compared with the reported one expressed by eq (6). Possible mechanisms will be discussed. 

The time-dependent ground-state coupled cluster wavefunction for such a system is conveniently parameterized in a form, where the oscillating phase factor caused by the so-called level-shift [43 5, 88, 89] or time-dependent quasi-energy W(r, e) (vide infra) is explicitly isolated [42 6, 90, 91] ... 

In this paper we will first briefly outline the AIMD-GDF which have been developed to study the temperature dependent ground state dynamical and structural properties. The results of the single state AIMD-GDF of Lig will be presented as an example of different temperature behaviour of isomers with distinct structural properties. The multi state nuclear dynamics will be applied to AgJ jAgiJkg clusters in connection with the NeNePo fs pump-probe spectroscopy in order to determine the time scale of the isomerization process of Ag4 clusters. 

In the so-called adiabatic approximation, the time-dependent exchange-correlation kernel is derived from the time-independent ground-state functional. 

We present state-to-state transition probabilities on the ground adiabatic state where calculations were performed by using the extended BO equation for the N = 3 case and a time-dependent wave-packet approach. We have already discussed this approach in the N = 2 case. Here, we have shown results at four energies and all of them are far below the point of Cl, that is, E = 3.0 eV. 

To use direct dynamics for the study of non-adiabatic systems it is necessary to be able to efficiently and accurately calculate electronic wave functions for excited states. In recent years, density functional theory (DFT) has been gaining ground over traditional Hartree-Fock based SCF calculations for the treatment of the ground state of large molecules. Recent advances mean that so-called time-dependent DFT methods are now also being applied to excited states. Even so, at present, the best general methods for the treatment of the photochemistry of polyatomic organic molecules are MCSCF methods, of which the CASSCF method is particularly powerful. 

Time-dependent calculations often result in obtaining a wave function that oscillates between the ground and first excited states. From this solution, it is possible to extract both these states. 

---