scholarly journals Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

2012 ◽  
Vol 136 (24) ◽  
pp. 244105 ◽  
Author(s):  
M. J. Gillan ◽  
F. R. Manby ◽  
M. D. Towler ◽  
D. Alfè
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Water Clusters ◽  
Functional Theory ◽  
Small Water

scholarly journals Quantum Monte Carlo studies of density functional theory

2003 ◽  
Vol 62 (3-6) ◽  
pp. 463-470 ◽  
Author(s):  
Maziar Nekovee ◽  
W.Matthew C. Foulkes ◽  
Richard J. Needs
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Functional Theory ◽  
Monte Carlo Studies

scholarly journals Fully Quantum Embedding with Density Functional Theory for Full Configuration Interaction Quantum Monte Carlo

2019 ◽  
Vol 15 (10) ◽  
pp. 5332-5342 ◽  
Author(s):  
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Daniel S. Graham ◽  
Sai Kumar Ramadugu ◽  
Jason D. Goodpaster ◽  
James J. Shepherd
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Configuration Interaction ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Functional Theory ◽  
Full Configuration Interaction
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