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SUMMARY:Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simu
 lations - John Jumper\, TCM
DTSTART:20080222T153000Z
DTEND:20080222T160000Z
UID:TALK10635@talks.cam.ac.uk
CONTACT:James Kermode
DESCRIPTION:Jeffrey C. Grossman and Lubos Mitas\n"Phys. Rev. Lett. 94\, 05
 6403 (2005)":http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=no
 rmal&id=PRLTAO000094000005056403000001&idtype=cvips&gifs=yes\n\nA method i
 s presented to treat electrons within the many-body quantum Monte\nCarlo (
 QMC) approach on-the-fly throughout a molecular dynamics (MD) simulation.\
 nOur approach leverages the large (10-100) ratio of the QMC electron to MD
  ion motion\nto couple the stochastic\, imaginary-time electronic and real
 -time ionic trajectories.\nThis continuous evolution of the QMC electrons 
 results in highly accurate total\nenergies for the full dynamical trajecto
 ry at a fraction of the cost of conventional\,\ndiscrete sampling.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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