Time-dependent density functional theory function

Other Forms of Time-Dependent Density Functional Theory... 

Time-Dependent Density Functional theory (TDDFT) has been considered with increasing interest since the late 1970 s and many papers have been published on the subject. The treatments presented by Runge and Gross (36) and Gross and Kohn (37) are widely cited in the discussion of the evolution of pure states. The evolution of mixed states has been considered extensively by Rajagopal et al. (38), but that treatment differs in many aspects from the form given here. 

Chandra and his coworkers have developed analytical theories to predict and explain the interfacial solvation dynamics. For example, Chandra et al. [61] have developed a time-dependent density functional theory to predict polarization relaxation at the solid-liquid interface. They find that the interfacial molecules relax more slowly than does the bulk and that the rate of relaxation changes nonmonotonically with distance from the interface They attribute the changing relaxation rate to the presence of distinct solvent layers at the interface. Senapati and Chandra have applied theories of solvents at interfaces to a range of model systems [62-64]. 

Adamo, C., Scuseria, G. E., Barone, V., 1999, Accurate Excitation Energies from Time-Dependent Density Functional Theory Assessing the PBE0 Model , J. Chem. Phys., Ill, 2889. 

Bauernschmitt, R., Ahlrichs, R., 1996b, Treatment of Electronic Excitations Within the Adiabatic Approximation of Time Dependent Density Functional Theory , Chem. Phys. Lett., 256, 454. 

Burke, K., Gross, E. K. U., 1998, A Guided Tour of Time-Dependent Density Functional Theory in Density Functionals Theory and Applications, Lecture Notes in Physics, Vol. 500, Joubert, D. (ed.), Springer, Heidelberg. 

Casida, M. E., 1995, Time Dependent Density Functional Response Theory for Molecules in Recent Advances in Density Functional Methods, Part I, Chong, D. P. (ed.), World Scientific, Singapore. 

Casida, M. E., Casida, K. C., Salahub, D. R., 1998, Excited-State Potential Energy Curves from Time-Dependent Density-Functional Theory A Cross Section of Formaldehyde s A Manifold , hit. J. Quant. Chem., 70, 933. 

Van Caillie, C., Amos, R. D., 2000, Raman Intensities Using Time Dependent Density Functional Theory , Phys. Chem. Chem. Phys., 2, 2123. 

Roewer G, Herzog U, Trommer K, Muller E, Friihauf S (2002) Silicon Carbide - A Survey of Synthetic Approaches, Properties and Applications 101 59-136 Rosa A, Ricciardi G, Gritsenko O, Baerends EJ (2004) Excitation Energies of Metal Complexes with Time-dependent Density Functional Theory 112 49-116 Rosokha SV, Kochi JK (2007) X-ray Structures and Electronic Spectra of the n-Halogen Complexes between Halogen Donors and Acceptors with jc-Receptors. 126 137-160 Rudolf P, see Golden MS (2004) 109 201-229... 

Levine BG, Ko C, Quenneville J, Martinez TJ (2006) Conical intersections and double excitations in time-dependent density functional theory. Mol Phys 104 1039... 

Introduction to Time-dependent Density-functional Theory (TDDFT)... 

Time-dependent Density-functional Response Theory (TD-DFRT)... 

The study of behavior of many-electron systems such as atoms, molecules, and solids under the action of time-dependent (TD) external fields, which includes interaction with radiation, has been an important area of research. In the linear response regime, where one considers the external held to cause a small perturbation to the initial ground state of the system, one can obtain many important physical quantities such as polarizabilities, dielectric functions, excitation energies, photoabsorption spectra, van der Waals coefficients, etc. In many situations, for example, in the case of interaction of many-electron systems with strong laser held, however, it is necessary to go beyond linear response for investigation of the properties. Since a full theoretical description based on accurate solution of TD Schrodinger equation is not yet within the reach of computational capabilities, new methods which can efficiently handle the TD many-electron correlations need to be explored, and time-dependent density functional theory (TDDFT) is one such valuable approach. 

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