By Blackburn Ch. M.

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1999, 99, 293. 93 P. L. Silvestrelli, M. Parrinello, J. Chem. Phys. 1999, 111, 3572. 94 N. S. Bayliss, G. Wills-Johnson, Spectrochim. Acta 1968, 24 A, 55. 1 Introduction From genomics, proteomics, and functional and structural genomics, the scientific community and the community in general are expecting answers to crucial issues related to health and the quality of life. In this context, medicinal chemistry and the rational mechanism-based approach of developing new therapeutics play a major role [1].

Thus, the following Ansatz is made for the solution of the ^ P: ^ KS ‡ H perturbed Hamiltonian H …0† …1À† wi …r; t† ˆ wi …r† ‡ k…wi …1‡† …r†eÀixt ‡ wi …r†e‡ixt † Because of the separation into a time-independent unperturbed wavefunction and a time-dependent perturbation correction, the time derivative on the right-hand side of the time-dependent Kohn-Sham equation will act only on the response orbitals. From this perturbed wavefunction the first-order response density follows as: 33 34 1 Advances in Density-functional-based Modeling Techniques …0† …1† qtot TDDFT …r; t† ˆ q …r† ‡ kq …r; t† ‡ .

C. Andersen, P. H. Berens, K. R. Wilson, J. Chem. Phys. 1982, 76, 637. H. C. Andersen, J. Chem. Phys. 1980, 72, 2384. S. Nosé, Mol. Phys. 1984, 52, 255. W. G. Hoover, Phys. Rev. Lett. 1985, 31, 1695. S. Melchionna, G. Ciccotti, B. L. Holian, Phys. Rev. 1993, 78, 533. M. Parrinello, A. Rahman, Phys. Rev. Lett. 1980, 45, 1196. P. Focher, G. L. Chiarotti, M. Bernasconi, E. Tosatti, M. Parrinello, Europhys. Lett. 1994, 26, 345. 37 38 1 Advances in Density-functional-based Modeling Techniques 43 M. Bernasconi, G.

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