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KN-1: Quantum Crystallography: Past, Present, and Future
9:00am - 9:50am
Session Chair: Krzysztof Wozniak
130 2nd floor
The key idea of Quantum Crystallography is primarily to rewire the crystallographers brain to consider not the scattering densities as the prime quantity of interest (not electron density, or electric potential, neither the nuclear density or spin density) but instead the underlying wavefunctions as model quantities. The lecture will contain a review of past attempts to extract wavefunctions from experiments, and will demonstrate some recent achievements on improving the amount of information that can be extracted from diffraction experiments using wavefunction-based ideas, including the chance to re-refine the whole of the existing databases for more accuracy, building on the amazing history of data deposition that Crystallography can be very proud of. Finally, I will point out opportunities for future developments between quantum chemists, electron and neutron diffraction, and NMR crystallography, all of which may be linked under the same umbrella.
Quantum crystallography: past, present, and future
School of Molecular Sciences, The University of Western Australia 35 Stirling Highway, Crawley 6009 , Perth,Western Australia