聚对苯乙炔的能带结构和关联能计算

在考虑电子-电子相互作用情况下，对基态非简并聚合物聚对苯乙炔（PPV）的长程关联能进行了理论计算，并用长程关联能对带隙进行修正，最后讨论了长程关联能对带隙的影响。在对PPV链的计算中发现，长程关联能先会随着链长N的增加而减小，但当链长大于10后长程关联能会达到饱和。在链长为20个单元的PPV计算中，长程关联能的修正会降低由Hartree-Fock(HF)方法所得的能隙宽度。修正后的能隙宽度能很好的接近实验结果。

Band structure and long-range correlation energy calculation of Poly (para-phenylene-vinylene)

We calculate the correlation energy of poly (para-phenylene-vinylene) (PPV) chain and the band energy gap value of PPV with taking the long-range electron correlation into account, and we discuss the influence of the correlation energy on the band energy gap. In our calculation, it is found that the correlation energy will decrease with increasing the length of the PPV chain and asymptotically approaches the saturation. The correlation correction decreases the fundamental gap substantially as compared with its Hartree-Fock value. The correlation corrected gap gives a very good fit to the values obtained from other theoretical calculations and experiments.