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Highly accurate electronic wavefunctions for large molecules. Does density functional theory have a future?

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If you have a question about this talk, please contact Lisa Masters .

Density functional theory is attractive for modelling the electronic structure of molecules and materials because the effects of quantum mechanics are incorporated with moderate computational expense and moderate accuracy. Sophisticated wavefunction theory, in contrast, is quantitatively accurate and does not suffer from the failings of DFT , but requires prohibitively large computational resources for many applications due to poor scaling with system size. In this talk I will present recent advances in wavefunction theory that reduce the cost of highly accurate methods to the extent that they could be used instead of DFT in routine computational studies of complex chemical systems.

This talk is part of the Theory - Chemistry Research Interest Group series.

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