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SUMMARY:A new mixing of Hartree-Fock and local density-functional theories
  - Gihan Weerasinghe (TCM)
DTSTART:20100611T150000Z
DTEND:20100611T153000Z
UID:TALK24571@talks.cam.ac.uk
CONTACT:Daniel Cole
DESCRIPTION:"A. D. Becke\, J. Chem. Phys.\, 98\, 1372 (1993)":http://jcp.a
 ip.org/jcpsa6/v98/i2/p1372_s1\n\nPrevious attempts to combine Hartree-Fock
  theory with local density-functional theory have \nbeen unsuccessful in a
 pplications to molecular bonding. We derive a new coupling of \nthese two 
 theories that maintains their simplicity and computational efficiency\, an
 d yet greatly \nimproves their predictive power. Very encouraging results 
 of tests on atomization \nenergies\, ionization potentials\, and proton af
 finities are reported\, and the potential for future \ndevelopment is disc
 ussed.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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