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Nonlinear Optical Properties Of Organic Chromophores Calculated Within Time Dependent Density Functional Theory, Sergio Tafur
Nonlinear Optical Properties Of Organic Chromophores Calculated Within Time Dependent Density Functional Theory, Sergio Tafur
Electronic Theses and Dissertations
Time Dependent Density Functional Theory offers a good accuracy/computational cost ratio among different methods used to predict the electronic structure for molecules of practical interest. The Coupled Electronic Oscillator (CEO) formalism was recently shown to accurately predict Nonlinear Optical (NLO) properties of organic chromophores when combined with Time Dependent Density Functional Theory. Unfortunately, CEO does not lend itself easily to interpretation of the structure activity relationships of chromophores. On the other hand, the Sum Over States formalism in combination with semiempirical wavefunction methods has been used in the past for the design of simplified essential states models. These models can …