Charge patching method for electronic structure of organic systems.
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.
Vukmirović
Nenad
N
Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA. nvukmirovic@lbl.gov
Wang
Lin-Wang
LW