Theoretical designs of molecular photonics materials

Different theoretical models for the computation of multiphoton absorption response are described and reviewed. The influences of intrinsic molecular structure parameters on the multiphoton absorption properties for organic conjugated molecules are discussed in terms of: i) the donor/acceptor substitutions; ii) the pi conjugation length; iii) the ground-state polarization mimicking structural character such as bond-length alternation; iv) the molecular dimensionality; and, v) some other possible factors, such as vibronic coupling and the solvent, as well as aggregation effects. Some theoretical designing strategies for organic materials with large multiphoton cross-sections are then proposed.