[6p-PB4-1~12] 12.2 Characterization and Materials Physics

[6p-PB4-4] Development of Fragment Molecular Orbital Method for Predicting Optoelectronic Properties of Organic Materials

〇Takatoshi Fujita¹ (1.Inst. for Mol. Sci.)

Keywords:ab initio electronic structure theory, optoelectronic properties

We develop the ab initio electronic structure theory based on the fragment molecular orbital (FMO) method for predicting optoelectronic properties of organic materials. We have extended the FMO method to calculating non-local excitations so that a large number of excited states in extended molecular systems can be efficiently computed. The present method allows to calculate electronic couplings for energy transfer, charge transfer, and charge reconbination, which can be used for analyses of excited-state dynamics and charge conductivity.