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

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

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

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 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.

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

scholarly journals Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

2020 ◽  
Vol 153 (18) ◽  
pp. 184111
Author(s):  
Anouar Benali ◽  
Kevin Gasperich ◽  
Kenneth D. Jordan ◽  
Thomas Applencourt ◽  
Ye Luo ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Systematic Improvement ◽  
Fixed Node

scholarly journals Quadratic diffusion Monte Carlo and pure estimators for atoms

2002 ◽  
Vol 116 (14) ◽  
pp. 5956-5962 ◽  
Author(s):  
A. Sarsa ◽  
J. Boronat ◽  
J. Casulleras
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo
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