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 binding curves using dispersion-corrected Harris approximate-density functional theory (DFT) 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, accurate geometric parameters, and a speedup of ~10-20x over conventional DFT methods. The code is highly parallel and gives greater speedups on larger systems and basis sets. Our intent is that it can be used towards quickly finding approximate local minima in a global-search strategy.

Fast treatment of noncovalent packing using dispersion-corrected Harris approximate density functional theory

246th National Meeting (2013)

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