The recently developed Hartree-Fock DFT method for improving the accuracy of electron affinity calculations in approximate DFT [1-3] also works well for OH complexes relevant to ab initio molecular dynamics simulations, even when the charge is neutral. Errors in these DFT calculations are of an unusual kind, which we call density-driven errors, and can be cured by using better densities. I explain the concept and demonstrate with HOCl- and OH-H2O complexes.References:[1] M.-C. Kim, E. Sim, K. Burke. J. Chem. Phys., 134, 171103 (2011).[2] D. Lee, K. Burke. Mol. Phys., 108, 2687 (2010).[3] D. Lee, F. Furche, K. Burke. J. Phys. Chem. Lett., 1, 2124-2129 (2010).Research supported under grant numbers NRF-2010-220-C00017, NRF-2010-0016487, and NRF-2010-0017172.

Density-driven errors in approximate DFT

243rd National Meeting (2012)

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