scholarly journals Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework

2020 ◽  
Vol 152 (5) ◽  
pp. 054101 ◽  
Author(s):  
Robert J. Anderson ◽  
Toru Shiozaki ◽  
George H. Booth
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Configuration Interaction ◽  
Quantum Monte Carlo ◽  
Multireference Perturbation Theory ◽  
Full Configuration Interaction ◽  
Monte Carlo Framework

scholarly journals Understanding and improving the efficiency of full configuration interaction quantum Monte Carlo

2016 ◽  
Vol 144 (9) ◽  
pp. 094110 ◽  
Author(s):  
W. A. Vigor ◽  
J. S. Spencer ◽  
M. J. Bearpark ◽  
A. J. W. Thom
Keyword(s):  
Monte Carlo ◽  
Configuration Interaction ◽  
Quantum Monte Carlo ◽  
Full Configuration Interaction

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

scholarly journals Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

2015 ◽  
Vol 143 (5) ◽  
pp. 054108 ◽  
Author(s):  
Robert E. Thomas ◽  
Daniel Opalka ◽  
Catherine Overy ◽  
Peter J. Knowles ◽  
Ali Alavi ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Configuration Interaction ◽  
Quantum Monte Carlo ◽  
Molecular Properties ◽  
Nuclear Forces ◽  
Full Configuration Interaction
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