Non-Local Density Functional Description of Poly-Para-Phenylene Vinylene  

作　　者：郑广 Clark S. J Brand S. Abram R. A. 

机构地区：[1]School of Mathematics and Physics, China University of Geosciences, Wuhan 430074 [2]Department of Physics, University of Durham, Durham DHI 3LE, United Kingdom

出　　处：《Chinese Physics Letters》2007年第3期807-810,共4页中国物理快报（英文版）

摘　　要：A fully non-local exchange-correlation formalism the weighted density approximation （WDA）, has within the framework of density functional theory, known as been applied to the conjugated polymer poly-para-phenylene vinylene （PPV） and is shown to lead to a marked improvement in the agreement of theory and experiment for the electronic band structure of the conjugated polymer. In particular, some new model WDA functions are developed, which substantially increase the electronic band gap of the polymer relative to those obtained with the local density approximation and generalized gradient approximation. The calculated band gap of PPV is quantitatively or atleast semiquantitatively in agreement with the experimental data.A fully non-local exchange-correlation formalism the weighted density approximation （WDA）, has within the framework of density functional theory, known as been applied to the conjugated polymer poly-para-phenylene vinylene （PPV） and is shown to lead to a marked improvement in the agreement of theory and experiment for the electronic band structure of the conjugated polymer. In particular, some new model WDA functions are developed, which substantially increase the electronic band gap of the polymer relative to those obtained with the local density approximation and generalized gradient approximation. The calculated band gap of PPV is quantitatively or atleast semiquantitatively in agreement with the experimental data.

关 键 词：INHOMOGENEOUS ELECTRON-SYSTEMS CONJUGATED POLYMERS HARTREE-FOCK APPROXIMATION EXCHANGE 1ST-PRINCIPLES FORMALISM MOLECULES SEMICONDUCTORS DYNAMICS 

分 类 号：O4-0[理学—物理]