Nonadiabatic dynamics density

Curchod BFE, Rothlisberger U, Tavemelli I (2013) Trajectory-based nonadiabatic dynamics with time-dependent density functional theory. ChemPhysChem 14 1314... 

Mitric, R., Werner, U., Wohlgemuth, M., Seifert, G., 8c Bonacic-Koutecky, V. (2009b). Nonadiabatic dynamics within time-dependent density functional tight binding method. The Journal of Physical Chemistry A, 113(45), 12700-12705. doi 10.1021/Jp905600w. 

Werner, U., Mitric, R., Suzuki, T., 8c Bonacic-Kouteck, V. (2008). Nonadiabatic dynamics within the time dependent density functional theory Ultrafast photodynamics in pyrazine. Chemical Physics, 349(1-3), 319-324. 

Abstract We present a general theoretical approach for the simulation and control of ultrafast processes in complex molecular systems. It is based on the combination of quantum chemical nonadiabatic dynamics on the fly with the Wigner distribution approach for simulation and control of laser-induced ultrafast processes. Specifically, we have developed a procedure for the nonadiabatic dynamics in the framework of time-dependent density functional theory using localized basis sets, which is applicable to a large class of molecules and clusters. This has been combined with our general approach for the simulation of time-resolved photoelectron spectra that represents a powerful tool to identify the mechanism of nonadiabatic processes, which has been illustrated on the example of ultrafast photodynamics of furan. Furthermore, we present our field-induced surface hopping (FISH) method which allows to include laser fields directly into the nonadiabatic... 

Nonadiabatic Dynamics on the Fly in the Framework of Time-Dependent Density Functional Theory (TDDFT)... 

Samanta, A. A., and S. K. Gosh. 1995. Density functional approach to the solvent effects on the dynamics of nonadiabatic electron transfer reactions. J. Chem. Phys. 102, 3172. 

To obtain a first impression of the nonadiabatic wave-packet dynamics of the three-mode two-state model. Fig. 34 shows the quantum-mechanical probability density P (cp, f) = ( (f) / ) (p)(cp ( / (f)) of the system, plotted as a function of time t and the isomerization coordinate cp. To clearly show the... 

In the present chapter, we will focus on the simulation of the dynamics of photoexcited nucleobases, in particular on the investigation of radiationless decay dynamics and the determination of associated characteristic time constants. We use a nonadiabatic extension of ab initio molecular dynamics (AIMD) [15, 18, 21, 22] which is formulated entirely within the framework of density functional theory. This approach couples the restricted open-shell Kohn-Sham (ROKS) [26-28] first singlet excited state, Su to the Kohn-Sham ground state, S0, by means of the surface hopping method [15, 18, 94-97], The current implementation employs a plane-wave basis set in combination with periodic boundary conditions and is therefore ideally suited to condensed phase applications. Hence, in addition to gas phase reference simulations, we will also present nonadiabatic AIMD (na-AIMD) simulations of nucleobases and base pairs in aqueous solution. 

The Cl of the adiabatic PESs is a common phenomenon in molecules [11-13], The singular nonadiabatic coupling (NAC) associated with Cl is the origin of ultrafast non-Born-Oppenheimer transitions. For a number of years, the effects of Cl on IC (or other nonadiabatic processes) have been much discussed and numerous PESs with CIs have been obtained [11, 12] for qualitative discussion. Actual numerical calculations of IC rates are still missing. In this chapter, we shall calculate IC rate with 2-dependent nonadiabatic coupling for the pyrazine molecule as an example to show how to deal with the IC process with the effect of CL Recently, Suzuki et al. have researched the nn state lifetimes for pyrazine in the fs time-resolved pump-probe experiments [13]. The population and coherence dynamics are often involved in such fs photophysical processes. The density matrix method is ideal to describe these types of ultrafast processes and fs time-resolved pump-probe experiments [14-19]. 

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