Time-dependent density-functional calculations for the optical spectra of molecu

2019-12-21 08:19:36

density DFT dependent excited calculations

责任者: Chelikowsky, J.R.;Kronik, L.;Vasiliev, I. 单位: Dept. of Chem. Eng. & Mater. Sci., Minnesota Univ., Minneapolis, MN, USA 来源出处: Journal of Physics: Condensed Matter(J. Phys., Condens. Matter. (UK)),10 Sept. 2003,15(35):1517-47 摘要: In this review, we will describe calculations using time-dependent density-functional theory (DFT) combined with pseudopotentials to determine excited state properties of matter. While a computational framework for ground state properties of condensed matter is well established, calculations for excited state properties are at a more formative stage. Time-dependent DFT represents an important advance by providing an explicit treatment of relevant correlation effects for electronic excitations. As such, it offers an ab initio formalism for excited states that avoids many of the drawbacks associated with empirical or semi-empirical methods. We will illustrate applications of time-dependent DFT to a variety of systems ranging from molecules and atomic clusters to quantum dots, which contain several hundred atoms 关键词: ab initio calculations;cadmium compounds;density functional theory;energy gap;II-VI semiconductors;light absorption;nanostructured materials;optical constants;pseudopotential methods;semiconductor quantum dots;time dependent density functional calculations;optical spectra;nanocrystals;atomic clusters;DFT;pseudopotentials;excited state properties;electronic excitations;ab initio calculations;quantum dots;CdSe