In density-functional theory DFT methods the exchange-correlation potential has to be
calculated numerically. It is common to use fixed grids for this numerical integration. There
are several types of fixed grids proposed in the literature. 1–6 However, a better choice
would be an adaptive grid that is automatically generated for a given accuracy. Such a grid
dynamically adapts to the chosen basis set and therefore reflects the shell structure of the
atoms. A larger basis set causes the generation of a larger grid. Heavy atoms with more …