Conference Agenda

Overview and details of the sessions of this conference. Please select a date or location to show only sessions at that day or location. Please select a single session for detailed view (with abstracts and downloads if available).

Please note that all times are shown in the time zone of the conference. The current conference time is: 6th Dec 2022, 01:16:11am CET

Session Overview
KN-1: Quantum Crystallography: Past, Present, and Future
Sunday, 15/Aug/2021:
9:00am - 9:50am

Session Chair: Krzysztof Wozniak
Location: Terrace 2A

130 2nd floor

Dylan Jayatilaka

Session Abstract

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.

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Quantum crystallography: past, present, and future

Dylan Jayatilaka

School of Molecular Sciences, The University of Western Australia 35 Stirling Highway, Crawley 6009 , Perth,Western Australia ‚Äč

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