![Sample our Engineering & Technology journals, sign in here to start your access, latest two full volumes FREE to you for 14 days]({"type":"image" , "src" : "/sda/5933/TOC-Subject-Sample-2021-Engineering-Tech.jpg"})
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
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.
Additional information
Funding
This research was supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. [Grant Number not available].