Electron correlation effects in boron clusters BnQ (for Q=-1,0, 1 and n ≤13) based on quantum Monte Carlo simulations

2022 ◽  
Author(s):  
Emanuel M. Isaac Moreira ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Electron Correlation ◽  
Quantum Monte Carlo ◽  
Correlation Effects ◽  
Boron Clusters ◽  
Electron Correlation Effects ◽  
Electron Quantum ◽  
Total Energies ◽  
Quantum Monte Carlo Simulations

We present all-electron quantum Monte Carlo simulations on the anionic, neutral, and cationic boron clusters BnQ with up to 13 atoms (Q=-1,0,+1 and n≤ 13). Accurate total energies of these...

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.

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

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 Understanding Quantum Tunneling through Quantum Monte Carlo Simulations

2016 ◽  
Vol 117 (18) ◽  
Author(s):  
Sergei V. Isakov ◽  
Guglielmo Mazzola ◽  
Vadim N. Smelyanskiy ◽  
Zhang Jiang ◽  
Sergio Boixo ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Quantum Monte Carlo ◽  
Quantum Tunneling ◽  
Quantum Monte Carlo Simulations
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