Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scaling TD-DFT  

作　　者：LIU WenJian MA Jing 

机构地区：[1]Beijing National Laboratory for Molecular Sciences,Institute of Theoretical and Computational Chemistry,State Key Laboratory of Rare Earth Materials Chemistry and Applications,College of Chemistry and Molecular Engineering,and Center for Computational Science and Engineering,Peking University [2]School of Chemistry and Chemical Engineering,Institute of Theoretical and Computational Chemistry,Key Laboratory of Mesoscopic Chemistry of MOE,Nanjing University

出　　处：《Science China Chemistry》2013年第9期1263-1266,共4页中国科学（化学英文版）

基　　金：the National Natural Science Foundation of China (21290192)

摘　　要：The project aims to develop an integrated linear-scaling time-dependent density functional theory (TD-DFT) for studying low-lying excited states of luminescent molecular materials, especially those fluorescence and phosphorescence co-emitting systems. The central idea will be "from fragments to molecule" (FF2M). That is, the fragmental information will be employed to synthesize the molecular wave function, such that the locality (transferability) of the fragments (functional groups) is directly built into the algorithms. Both relativistic and spin-adapted open-shell TD-DFT will be considered. Use of the renormalized exciton method will also be made to further enhance the efficiency and accuracy of TD-DFT. Solvent effects are to be targeted with the fragment-based solvent model. It is expected that the integrated TD-DFT and program will be of great value in rational design of luminescent molecular materials.The project aims to develop an integrated linear-scaling time-dependent density functional theory （TD-DFT） for studying low-lying excited states of luminescent molecular materials, especially those fluorescence and phosphorescence co-emitting systems. The central idea will be ＂from fragments to molecule＂ （FF2M）. That is, the fragmental information will be employed to synthesize the molecular wave function, such that the locality （transferability） of the fragments （functional groups） is directly built into the algorithms. Both relativistic and spin-adapted open-shell TD-DFT will be considered. Use of the renormalized exciton method will also be made to further enhance the efficiency and accuracy of TD-DFT. Solvent effects are to be targeted with the fragment-based solvent model. It is expected that the integrated TD-DFT and program will be of great value in rational design of luminescent molecular materials.

关 键 词：linear-scaling TD-DFT from fragments to molecule spin-orbit coupling renormalized excitions fragment-based solvent model luminsescent molecular material 

分 类 号：O561[理学—原子与分子物理]