ABSTRACT
The development of a combined Quantum Monte Carlo (QMC) - Effective Fragment Molecular Orbital (EFMO) method is described. The combined QMC-EFMO method inherits the advantages of both methods: the high accuracy of the QMC computational results and the favourable computational scaling due to the EFMO fragmentation of large systems. The combined QMC-EFMO method is illustrated for several water-containing clusters.
GRAPHICAL ABSTRACT
![](/cms/asset/0d31d177-fe61-4e03-9659-06dc99af5160/tmph_a_1574363_uf0001_oc.jpg)
KEYWORDS:
Acknowledgements
This work was supported an exascale computing project (ECP) grant from the Department of Energy. The authors acknowledge many helpful discussions with Dr. Dimitri Fedorov, Dr. Coleen Bertoni, Dr. Anouar Benali, Dr. Paul Kent, and Dr. Jerry Boatz.
Disclosure statement
No potential conflict of interest was reported by the authors.