An Efficient Approach for Studies of Water Clusters Using Diffusion Monte Carlo

2019 ◽  
Vol 123 (37) ◽  
pp. 8063-8070 ◽  
Author(s):  
Victor G. M. Lee ◽  
Anne B. McCoy
Keyword(s):  
Monte Carlo ◽  
Water Clusters ◽  
Diffusion Monte Carlo ◽  
Efficient Approach

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

Spectral signatures of proton delocalization in H+(H2O)n=1−4 ions

2018 ◽  
Vol 212 ◽  
pp. 443-466 ◽  
Author(s):  
Laura C. Dzugan ◽  
Ryan J. DiRisio ◽  
Lindsey R. Madison ◽  
Anne B. McCoy
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Harmonic Analysis ◽  
Water Clusters ◽  
Diffusion Monte Carlo ◽  
Spectral Signatures ◽  
And Diffusion

Vibrational couplings in protonated water clusters are described by harmonic analysis, vibrational perturbation theory (VPT2) and diffusion Monte Carlo (DMC) approaches.

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