scholarly journals Benchmarking the pseudopotential and fixed-node approximations in diffusion Monte Carlo calculations of molecules and solids

2016 ◽  
Vol 93 (9) ◽  
Author(s):  
R. Nazarov ◽  
L. Shulenburger ◽  
M. Morales ◽  
Randolph Q. Hood
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations ◽  
Fixed Node

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 Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

2020 ◽  
Vol 153 (18) ◽  
pp. 184111
Author(s):  
Anouar Benali ◽  
Kevin Gasperich ◽  
Kenneth D. Jordan ◽  
Thomas Applencourt ◽  
Ye Luo ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Systematic Improvement ◽  
Fixed Node

Diabatic diffusion Monte Carlo calculations of the energy and structure of the Cl 2 He n ( n =1–10) clusters

1999 ◽  
Vol 493 (1-3) ◽  
pp. 125-132 ◽  
Author(s):  
C. Garcı́a-Rizo ◽  
M.I. Hernández ◽  
A. Garcı́a-Vela ◽  
P. Villarreal ◽  
G. Delgado-Barrio
Keyword(s):  
Monte Carlo ◽  
Diffusion Monte Carlo ◽  
Monte Carlo Calculations
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