- - Efficient evaluation of the nonadiabatic coupling terms between adiabatic electronic states

摘要

The present invention relates to a method for obtaining a nonadiabatic coupling term (NACT) essential to develop a computer simulation program for a simulation study and a molecular design on advanced materials such as photo-energy generating element at the molecular level. Using a computer simulation program according to the present invention, a NACT can be obtained at efficiencies of at least several tens of times up to several hundreds of thousands of times greater than a conventional method. As a result, a simulation study and a molecular design on the internal dynamics of molecule of advanced material, which could not be handled even if a supercomputer was applied, are possible.