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SUMMARY:Orbital-free density functional theory: Background\, challenges\, 
 and application to crystal structure prediction - Dr Chuck Witt (Universit
 y of Cambridge)
DTSTART;VALUE=DATE-TIME:20210521T140000
DTEND;VALUE=DATE-TIME:20210521T150000
UID:https://talks.ox.ac.uk/talks/id/9639e138-cc71-487c-8112-dd90d953c8fe/
DESCRIPTION:Orbital-free density functional theory solves the electronic s
 tructure problem using only the electron density\, bypassing all wave func
 tion operations. It offers large efficiency gains over standard density fu
 nctional theory\, which consumes a significant fraction of supercomputing 
 time worldwide. However\, at present\, the orbital-free variant remains le
 ss accurate for much of the periodic table. This talk will introduce the t
 heory\, outline its successes and challenges\, and discuss a simple applic
 ation to crystal structure prediction via random structure searching.\nSpe
 akers:\nDr Chuck Witt (University of Cambridge)
LOCATION:Zoom Link:  https://us02web.zoom.us/j/82536112640?pwd=bFgzRk5UNHZ
 Dc3cvR2Y5d0pPVWM1dz09
TZID:Europe/London
URL:https://talks.ox.ac.uk/talks/id/9639e138-cc71-487c-8112-dd90d953c8fe/
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DESCRIPTION:Talk:Orbital-free density functional theory: Background\, chal
 lenges\, and application to crystal structure prediction - Dr Chuck Witt (
 University of Cambridge)
TRIGGER:-PT1H
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