Diffusion Monte Carlo studies of MB-pol (H2O)2−6 and (D2O)2−6 clusters: Structures and binding energies

2016 ◽  
Vol 145 (6) ◽  
pp. 064308 ◽  
Author(s):  
Joel D. Mallory ◽  
Vladimir A. Mandelshtam
Keyword(s):  
Monte Carlo ◽  
Binding Energies ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Studies

Diffusion Monte Carlo studies of isotope-substituted water trimers

1996 ◽  
Vol 263 (5) ◽  
pp. 680-686 ◽  
Author(s):  
Jon M. Sorenson ◽  
Jonathon K. Gregory ◽  
David C. Clary
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Studies

The 4He Trimer: Structure and Energetics of a Very Unusual Molecule

2003 ◽  
Vol 68 (1) ◽  
pp. 1-22 ◽  
Author(s):  
Cono Di Paola ◽  
Franco A. Gianturco ◽  
Gerardo Delgado-Barrio ◽  
Salvador Miret-Artés ◽  
Pablo Villarreal
Keyword(s):  
Monte Carlo ◽  
Stochastic Analysis ◽  
Binding Energies ◽  
Geometric Constraints ◽  
Spatial Density ◽  
Spatial Distributions ◽  
Diffusion Monte Carlo ◽  
Density Distributions ◽  
Total Binding ◽  
Full Interaction

The 4He3 weakly interacting system is analysed by constructing the full interaction as a sum of two-body (2B) potentials chosen among the most recent proposals from the literature. The spatial density distributions of the three bound atoms are obtained using a diffusion Monte Carlo (DMC) algorithm and a stochastic analysis under specific geometric constraints is carried out with the resulting densities in order to recover a more conventional structural picture for such floppy system. The total binding energies were obtained with the chosen potentials analysed in the present work, using the DMC algorithm, and are compared with previous published results. The ensuing spatial distributions are analysed in some detail to select the dominant structures from a conventional triangular description of this very floppy molecule.

Variational and diffusion Monte Carlo studies of (H2)N clusters

1994 ◽  
Vol 182 (2-3) ◽  
pp. 119-130 ◽  
Author(s):  
Michele A. McMahon ◽  
K.Birgitta Whaley
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Studies ◽  
And Diffusion
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