Time-dependent density functional response theory

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., Jamorski, C., Casida, K. C., Salahub, D. R., 1998, Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory Characterization and Correction of the Time-Dependent Local Density Approximation Ionization Threshold , J. Chem. Phys., 108, 4439. 

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

Casida ME (1996) Time-Dependent Density Functional Response Theory of Molecular Systems Computational methods, and Functionals. In Recent Developments and Applications of Modem Density Functional Theory Theoretical and Computational Chemistry, Vol. 4., J.M. Seminario ed., Elsevier Science, pp. 391—439... 

Time-Dependent Density Functional Response Theory for Electronic... 

N. L. Doltsinis and M. Sprik (2000) Electronic excitation spectra from time-dependent density functional response theory using plane wave methods. Chem. Phys. Lett. 330, p. 563... 

M. E. Casida, Time-dependent density functional response theory of molecular systems theory, computational methods, and functionals, in Recent Developments and Applications of Modern Density Functional Theory, J. M. Seminario, Ed. Elsevier, Amsterdam, 1996, 391. 

J. Autschbach, T. Ziegler. Calculating molecular electric and magnetic properties from time-dependent density functional response theory. /. Chem. Phys., 116(3) (2002) 891-896. 

World Scientific, Singapore, 1995, pp. 155-213. Time-Dependent Density Functional Response Theory for Molecules. 

Polarizabilities and Excitation Spectra from a Molecular Implementation of Time-Dependent Density Functional Response Theory N2 as a Case Study. 

Molecular Excitation Energies to High-Lying Bound States from Time-Dependent Density-Functional Response Theory Characterization and Correction of the Time-Dependent Local Density Approximation Ionization Threshold. 

Time-dependent density-functional response theory. An alternative approach to real-time TDDFT as described above is the application of linear-response theory. If the perturbation to the system in its ground-state—in our case, e.g., the exposure to a time-dependent electric field— is only small, the system will response linearly. The formulation of the resulting time-dependent density-functional response theory (TD-DFRT) has been given by Casida. " ... 

On top of this effective ground-state description a time-dependent extension has been proposed by Niehaus and co-workers, which is usually referred to as a time-dependent density-functional response theory tight-binding (TD-DFRT-TB) scheme. It corresponds to the formulation of Casida s linear-response theory that has been discussed before. The coupling matrix giving the response of the potential with respect to a change in the electron density has to be built as stated in eqn (19), and we use again the adiabatic approximation. 

Casida M (1995) Time-dependent density functional response theory for molecules. In Chong D (ed) Recent advances in density functional methods, part I. World Scientific, Singapore, p 155... 

The electronic excitation spectra as computed with time-dependent density-functional response theory (TD-DFRT) are shown in Fig. 14 for different ZnSe clusters (both passivated and unpassivated). The interesting feature of the figure is that the lowest excitation energies show a distinct variation with the size of the clusters and also with the nature of surface passivation. For all clusters, lowest excitation energy shows a clear blue shift for passivated clusters (both zinc-blende and wurtzite) as compared to unpassivated clusters. The lowest excitation energy of the passivated clusters of a particular size depends very much on whether the cluster is of zinc-blende or wurtzite type. Therefore, the main crystal structure as well as surface passivation has strong influence on the absorption spectrum of a cluster, particularly on the magnitude of HOMO-LUMO gap. 

Tomasi J, Mennucd B, Cances E (1999) J Mol Struct 464 211 Runge E, Gross EKU (1984) Phys Rev Lett 52 997 Casida ME (1995) In Chong DP (ed) Time-dependent density-functional response theory for molecules. World Sdentific, Singapore... 

Wanko, M., Garavelli, M., Bernardi, F., Niehaus, T. A., Frauenheim, T., Elstner, M. (2004). A global investigation of excited state surfaces within time-dependent density-functional response theory. Journal of Chemical Physics, J20(4), 1674-1692. 

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