Time step error in diffusion Monte Carlo simulations: An empirical study

1987 ◽  
Vol 8 (4) ◽  
pp. 412-419 ◽  
Author(s):  
Stuart M. Rothstein ◽  
Narayan Patil ◽  
Jan Vrbik
Keyword(s):  
Monte Carlo ◽  
Empirical Study ◽  
Monte Carlo Simulations ◽  
Diffusion Monte Carlo ◽  
Time Step

Time step bias improvement in diffusion Monte Carlo simulations

2000 ◽  
Vol 61 (2) ◽  
pp. 2050-2057 ◽  
Author(s):  
Massimo Mella ◽  
Gabriele Morosi ◽  
Dario Bressanini
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Diffusion Monte Carlo ◽  
Time Step

scholarly journals Nonlocal pseudopotentials and time-step errors in diffusion Monte Carlo

2021 ◽  
Vol 154 (21) ◽  
pp. 214110
Author(s):  
Tyler A. Anderson ◽  
C. J. Umrigar
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Time Step

scholarly journals A diffusion Monte Carlo algorithm with very small time‐step errors

1993 ◽  
Vol 99 (4) ◽  
pp. 2865-2890 ◽  
Author(s):  
C. J. Umrigar ◽  
M. P. Nightingale ◽  
K. J. Runge
Keyword(s):  
Monte Carlo ◽  
Small Time ◽  
Monte Carlo Algorithm ◽  
Diffusion Monte Carlo ◽  
Time Step ◽  
Small Time Step

scholarly journals A diffusion Monte Carlo study of small para-hydrogen clusters

Open Physics ◽  
2008 ◽  
Vol 6 (1) ◽  
Author(s):  
Rafael Guardiola ◽  
Jesús Navarro
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Study ◽  
Diffusion Monte Carlo ◽  
Time Step ◽  
Path Integral Monte Carlo ◽  
Hydrogen Clusters ◽  
Chemical Potentials ◽  
Magic Clusters ◽  
Three Body ◽  
Ground State Energies

AbstractAn improved Monte Carlo diffusion model is used to calculate the ground state energies and chemical potentials of parahydrogen clusters of three to forty molecules, using two different p-H2-p-H2 interactions. The improvement is due to three-body correlations in the importance sampling, to the time step adjustment and to a better estimation of statistical errors. In contrast to path-integral Monte Carlo results, this method predicts no magic clusters other than that with thirteen molecules.

Diffusion Monte Carlo simulations of methanol–water clusters

1999 ◽  
Vol 301 (3-4) ◽  
pp. 275-280 ◽  
Author(s):  
Jaime L Iosue ◽  
David M Benoit ◽  
David C Clary
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Water Clusters ◽  
Diffusion Monte Carlo
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