Studying Properties of Floppy Molecules Using Diffusion Monte Carlo

2012 ◽  
pp. 145-155 ◽  
Author(s):  
Anne B. McCoy ◽  
Charlotte E. Hinkle ◽  
Andrew S. Petit
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Floppy Molecules

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

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

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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