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SUMMARY:Quantum Mechanics without Wavefunctions - Professor Emily Carter (
 Princeton University)
DTSTART:20140212T141500Z
DTEND:20140212T151500Z
UID:TALK49709@talks.cam.ac.uk
CONTACT:Aron Cohen
DESCRIPTION:Evaluating mechanical properties of lightweight metal alloys f
 or fuel-efficient vehicles\, investigating liquid lithium films for fusion
  reactor walls\, and studying charge-discharge cycles of next generation L
 i-ion battery anodes are three projects that may appear to have nothing in
  common other than that they are part of a larger energy research portfoli
 o. However\, all three exploit a quantum mechanics method - orbital-free d
 ensity functional theory (OFDFT) - that directly evaluates electron distri
 butions instead of wavefunctions. This technique is orders of magnitude fa
 ster than standard Kohn-Sham DFT because it scales quasilinearly with a sm
 all prefactor. As such it can be used to study many thousands of atoms wit
 h quantum mechanics\, or to perform longer time scale ab initio molecular 
 dynamics on smaller samples. Consequently\, OFDFT is able to explicitly st
 udy\, e.g.\, plasticity in metals and liquid metal dynamics. In this secon
 d Linnett lecture\, I will give a brief history of our work in this field 
 and then present our recent advances in OFDFT methods and applications tha
 t now furnish accurate treatment of semiconductors and transition metals\,
  extending the reach of OFDFT nearly to the full periodic table. 
LOCATION:Department of Chemistry\, Cambridge\, Pfizer lecture theatre
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