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)...

Ab initio path integral Monte Carlo simulations for water trimer with electron correlation effects

2012 ◽  
Vol 997 ◽  
pp. 7-13 ◽  
Author(s):  
Takatoshi Fujita ◽  
Shigenori Tanaka ◽  
Takayuki Fujiwara ◽  
Masa-Aki Kusa ◽  
Yuji Mochizuki ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Path Integral ◽  
Electron Correlation ◽  
Correlation Effects ◽  
Path Integral Monte Carlo ◽  
Water Trimer ◽  
Electron Correlation Effects

Basis Set and Electron Correlation Effects on ab Initio Calculations of Cation-π/H-Bond Stair Motifs

2003 ◽  
Vol 107 (32) ◽  
pp. 6249-6258 ◽  
Author(s):  
René Wintjens ◽  
Christophe Biot ◽  
Marianne Rooman ◽  
Jacky Liévin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Basis Set ◽  
Correlation Effects ◽  
Electron Correlation Effects

A quantum Monte Carlo study on electron correlation effects in small aluminum hydride clusters

2015 ◽  
Vol 39 (3) ◽  
pp. 2195-2201 ◽  
Author(s):  
J. Higino Damasceno ◽  
J. N. Teixeira Rabelo ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Electron Correlation ◽  
Quantum Monte Carlo ◽  
Aluminum Hydride ◽  
Monte Carlo Study ◽  
Binding Energies ◽  
Electron Interaction ◽  
Correlation Effects ◽  
Ionic Clusters ◽  
Electron Correlation Effects

Using accurate methods we calculate binding energies to discuss the electron–electron interaction in the formation of AlnHm ionic clusters.

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