Vukmirović Nenad, Wang Lin-Wang
Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
J Chem Phys. 2008 Mar 28;128(12):121102. doi: 10.1063/1.2901965.
The development of the charge patching method for the calculation of the electronic structure of organic systems containing a large number of atoms was presented. The method was tested on a range of systems including alkane and alkene chains, polyacenes, polythiophenes, polypyrroles, polyfuranes, polyphenylene vinylene, and poly(amidoamine) dendrimers. The results obtained by the method are in very good agreement with direct calculations based on density functional theory, since the eigenstate errors are typically of the order of a few tens of meV.
介绍了用于计算含有大量原子的有机体系电子结构的电荷修补方法的发展情况。该方法在一系列体系上进行了测试，包括烷烃和烯烃链、多并苯、聚噻吩、聚吡咯、聚呋喃、聚对苯撑乙烯以及聚（酰胺胺）树枝状大分子。该方法得到的结果与基于密度泛函理论的直接计算结果非常吻合，因为本征态误差通常在几十毫电子伏特的量级。
