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SUMMARY:Diffusion Monte Carlo\, nodal surfaces and pairing functions - Pas
 cal Bugnion (TCM)
DTSTART:20120509T104000Z
DTEND:20120509T110000Z
UID:TALK37931@talks.cam.ac.uk
CONTACT:Dr. Mike Towler
DESCRIPTION:Diffusion Monte-Carlo projects out the ground state wavefuncti
 on of a set of fermions. The solution is exact\, apart from the "fixed nod
 e error" which\narises from the need to constrain the wavefunction to rema
 in anti-symmetric. Improving the nodal surface of the trial wavefunction l
 eads to a decrease in\nthe fixed node error\, and hence an improvement in 
 the predictions of the DMC algorithm. Several schemes have been proposed t
 o improve the quality of the trial wavefunctions\, one of which involves u
 sing pairing functions [1]. We will discuss the effect and effectiveness o
 f pairing functions on the DMC\nalgorithm.\n\n[1] Geminal wave functions w
 ith Jastrow correlation: A first application to atoms\, Casula and Sorella
 \, J. Chem. Phys. 119\, 6500 (2003).\n\n
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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