Ab initio investigation of the solvent and electron correlation effects on the geometries and first hyperpolarizabilities of push–pull oligomers

2007 ◽  
Vol 107 (11) ◽  
pp. 2066-2074 ◽  
Author(s):  
Eric A. Perpète ◽  
Denis Jacquemin
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Correlation Effects ◽  
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)...

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
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