Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory

Andrey B. Sharapov, Geoffrey R. Hutchison. “Fast Treatment of Noncovalent Packing Using Dispersion-Corrected Harris Approximate Density Functional Theory” ChemRxiv DOI

The formation of molecular aggregates and assemblies is an important process across chemistry, biology, and materials science. In applications such as crystal structure prediction, a balance between high accuracy and computational speed is highly desirable. We present a new method for predicting approximate bimolecular potential curves using dispersion-corrected Harris approximate-density functional theory and an improved estimate of the bimolecular electron density. Our results on benzene dimer and thiophene dimer yield potential energy curves within a few percent of MP2 theory and a speedup of ~10x over conventional density functional methods. The code is highly parallel and gives greater speedups on larger systems and basis sets.