Faster G0W0 implementation for more accurate photovoltaic material design

Density-functional theory (DFT) is currently the ab initio method most widely used to predict electronic energy levels of new molecules. However, approximations intrinsic to the theory limit the accuracy of calculated energy levels to about ±0.5 eV. More efficient theoretical design of molecules and polymers of interest to photovoltaic applications could be achieved if more precise ab initio methods were available. The G0W0 approach is an ab initio method that provides such an enhanced precision, with predicted energy levels precise to about ±0.05 eV. However, such calculations are currently prohibitive for systems with more than a few hundreds of electrons, thus limiting their use in the photovoltaic community. What limits calculations to this system size is the need in current implementations to invert the dielectric matrix and the need to carry out summations over conduction bands. This poster presents a strategy to avoid both of these bottlenecks. Preliminary results will be presented