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Orbital-free density functional theory: Background, challenges, and application to crystal structure prediction
Orbital-free density functional theory solves the electronic structure problem using only the electron density, bypassing all wave function operations. It offers large efficiency gains over standard density functional theory, which consumes a significant fraction of supercomputing time worldwide. However, at present, the orbital-free variant remains less accurate for much of the periodic table. This talk will introduce the theory, outline its successes and challenges, and discuss a simple application to crystal structure prediction via random structure searching.
Date:
21 May 2021, 14:00
Venue:
Zoom Link: https://us02web.zoom.us/j/82536112640?pwd=bFgzRk5UNHZDc3cvR2Y5d0pPVWM1dz09
Speaker:
Dr Chuck Witt (University of Cambridge)
Organising department:
Department of Materials
Organiser:
Dr Joseph Prentice (University of Oxford)
Organiser contact email address:
joseph.prentice@seh.ox.ac.uk
Booking required?:
Not required
Audience:
Members of the University only
Editor:
Samantha Pearce
