An improved molecular partitioning scheme for numerical quadratures in density functional theory.

ABSTRACT

We present a modification to Becke's molecular partitioning scheme [A. D. Becke, J. Chem. Phys. 88, 2547 (1988)] that provides substantially better accuracy for weakly bound complexes and allows for a faster and linear scaling grid generation without introducing a cutoff error. We present the accuracy of our new partitioning scheme for atomization energies of small molecules and for interaction energies of van der Waals complexes. Furthermore, the efficiency and scaling behavior of the grid generation are demonstrated for large molecular systems with up to 1707 atoms.