Linear-scaling computation of excited states in time-domain  

作　　者：YAM ChiYung CHEN GuanHua 

机构地区：[1]Department of Chemistry, The University of Hong Kong [2]Beijing Computational Science Research Center

出　　处：《Science China Chemistry》2014年第1期70-77,共8页中国科学（化学英文版）

基　　金：the Hong Kong Research Grant Council(HKU7009/09P,7008/11P,and HKUST9/CRF/08);the Hong Kong University Grant Coun-cil(AoE/P-04/08); the National Natural Science Foundation of China(21273186)for support

摘　　要：The applicability of quantum mechanical methods is severely limited by their poor scaling.To circumvent the problem,linearscaling methods for quantum mechanical calculations had been developed.The physical basis of linear-scaling methods is the locality in quantum mechanics where the properties or observables of a system are weakly influenced by factors spatially far apart.Besides the substantial efforts spent on devising linear-scaling methods for ground state,there is also a growing interest in the development of linear-scaling methods for excited states.This review gives an overview of linear-scaling approaches for excited states solved in real time-domain.The applicability of quantum mechanical methods is severely limited by their poor scaling.To circumvent the problem,linearscaling methods for quantum mechanical calculations had been developed.The physical basis of linear-scaling methods is the locality in quantum mechanics where the properties or observables of a system are weakly influenced by factors spatially far apart.Besides the substantial efforts spent on devising linear-scaling methods for ground state,there is also a growing interest in the development of linear-scaling methods for excited states.This review gives an overview of linear-scaling approaches for excited states solved in real time-domain.

关 键 词：linear-scaling methods quantum chemistry time-domain density matrix 

分 类 号：O413.1[理学—理论物理]