scholarly journals On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules

2019 ◽  
Vol 15 (4) ◽  
pp. 2346-2358 ◽  
Author(s):  
James Shee ◽  
Benjamin Rudshteyn ◽  
Evan J. Arthur ◽  
Shiwei Zhang ◽  
David R. Reichman ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Quantum Chemical ◽  
Density Functional ◽  
High Accuracy ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Cluster Density ◽  
Theory And Experiment

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 ◽  
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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):  
Hayley R. Petras ◽  
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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