화학공학소재연구정보센터
Journal of Chemical Physics, Vol.121, No.16, 7595-7600, 2004
Calculations of static and dynamic polarizabilities of excited states by means of density functional theory
We present density functional theory and calculations for excited state second order, static or dynamic, properties. The excited state properties are identified from a double residue of a cubic response function. The performance of various functionals, including the generalized gradient approximation and fractional exact Hartree-Fock exchange, is compared to coupled cluster calculations. Applications on excited state polarizabilities of s-tetrazine and pyrimidine show a good agreement with ab initio correlated, coupled cluster, results. (C) 2004 American Institute of Physics.