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.

Electron Correlation Effects in All-Metal Aromatic Clusters: A Quantum Monte Carlo Study

2016 ◽  
Vol 55 (15) ◽  
pp. 7442-7447 ◽  
Author(s):  
J. Higino Damasceno ◽  
J. N. Teixeira Rabelo ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Electron Correlation ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Correlation Effects ◽  
Electron Correlation Effects ◽  
Aromatic Clusters

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...

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)...

Correlation effects in quadrupole insulators: A quantum Monte Carlo study

2020 ◽  
Vol 102 (4) ◽  
Author(s):  
Chen Peng ◽  
Rong-Qiang He ◽  
Zhong-Yi Lu
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Correlation Effects

QUANTUM MONTE CARLO STUDY OF MAGNETIC CORRELATION IN GRAPHENE NANORIBBONS AND QUANTUM DOTS

2013 ◽  
Vol 27 (21) ◽  
pp. 1330016
Author(s):  
PAN GAO ◽  
SUHANG LIU ◽  
LIN TIAN ◽  
TIANXING MA
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Nearest Neighbor ◽  
Graphene Nanoribbons ◽  
Monte Carlo Study ◽  
Electron Interaction ◽  
Magnetic Correlation ◽  
Antiferromagnetic Correlation ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

To realize the application of spintronics, possible magnetism in graphene-based material is an important issue to be addressed. At the tight banding level of armchair graphene nanoribbons, there are two flat bands in the band structure, two Van Hove singularities in the density of states, and the introducing of the next-nearest-neighbor hopping term cause high asymmetry in them, which plays a key role in the behavior of magnetic correlation. We further our studies within determinant quantum Monte Carlo simulation to treat the electron–electron interaction. It is found that the armchair graphene nanoribbons show carrier mediated magnetic correlation. In the armchair graphene nanoribbons, the antiferromagnetic correlation dominates around half filling, while the ferromagnetic correlation dominates as electron filling is lower than 0.8. Moreover, the ferromagnetic correlation is strengthened markedly as the next-nearest-neighbor hopping energy increases. The resultant manipulation of ferromagnetism in graphene-based material may facilitate the development of spintronics.

Correlation effects on aromaticity of cluster: A quantum Monte Carlo study

2013 ◽  
Vol 586 ◽  
pp. 108-110 ◽  
Author(s):  
B.G.A. Brito ◽  
G.-Q. Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Correlation Effects ◽  
Cluster A

Anisotropic intracule densities and electron correlation in H2: A quantum Monte Carlo study

2009 ◽  
Vol 130 (13) ◽  
pp. 134103 ◽  
Author(s):  
Manolo C. Per ◽  
Salvy P. Russo ◽  
Ian K. Snook
Keyword(s):  
Monte Carlo ◽  
Electron Correlation ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study

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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