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Written by Dominik Domin
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Thursday, 10 February 2005 |
This section will describe how to run variational Monte Carlo (VMC) calculations using Zori.
Short VMC calculations are necessary after creating walkers using the create.xml input file and to equilabrate walkers according to trial wave function distribution.
Implemented VMC Algorithms
Metropolis, Rosenbluth, Rosenbluth, Teller and Teller (a.k.a Metropolis
Monte Carlo) N. METROPOLIS, A. W. ROSENBLUTH, M. N. ROSENBLUTH, N. M. TELLER, and E. TELLER, J. Chem. Phys. 21, 1087 (1953).
Langevin accelerated Metropolis C. UMRIGAR, Phys. Rev. Lett. 71, 408 (1993).
Langevin accelerated Metropolis with single electron moves. C. UMRIGAR, Phys. Rev. Lett. 71, 408 (1993).
In the current implementation of Zori the Metropolis VMC algorithm has been found to be more robust than Langevin variational Monte Carlo for trial wav efunctions without a correlation function. Other Accelerated variational Monte Carlo are possible by turning off branching in diffusion Monte Carlo algorithms (VMC=”TRUE” option).To run VMC:
zori -i vmc.xml -p psi.xml -r walkers
Recommended algorithm: Metropolis seems to be more robust with a larger time step. The other Langevin algorthims as currently implemented in Zori seem to be less black box in their application. |
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Last Updated ( Tuesday, 29 March 2005 )
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