# SEARCH

** Density functional theory, DFT time dependent, TDDFT **

** Molecular modelling time dependent DFT methods **

** Propagator Methods and Time-dependent DFT **

** Time-dependent DFT/B3LYP method **

** Time-dependent density functional theory TD-DFT) **

Currently the time dependent DFT methods are becoming popular among the workers in the area of molecular modelling of TMCs. A comprehensive review of this area is recently given by renown workers in this field [116]. From this review one can clearly see [117] that the equations used for the density evolution in time are formally equivalent to those known in the time dependent Hartree-Fock (TDHF) theory [118-120] or in its equivalent - the random phase approximation (RPA) both well known for more than three quarters of a century (more recent references can be found in [36,121,122]). This allows to use the analysis performed for one of these equivalent theories to understand the features of others. [Pg.473]

Figure 9-2. Performance of various functionals in the framework of time-dependent DFT for excitation energies |

In this chapter we will focus on one particular, recently developed DFT-based approach, namely on first-principles (Car-Parri-nello) molecular dynamics (CP-MD) [9] and its latest advancements into a mixed quantum mechanical/molecular mechanical (QM/MM) scheme [10-12] in combination with the calculation of various response properties [13-18] within DFT perturbation theory (DFTPT) and time-dependent DFT theory (TDDFT) [19]. [Pg.6]

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** Density functional theory, DFT time dependent, TDDFT **

** Molecular modelling time dependent DFT methods **

** Propagator Methods and Time-dependent DFT **

** Time-dependent DFT/B3LYP method **

** Time-dependent density functional theory TD-DFT) **

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