Non-Orthogonal Configuration Interaction for Fragments
Book
·
OSTI ID:2224209
- Universitat Rovira i Virgili, Tarragona, Spain
- University of Groningen, The Netherlands
- ORNL
An overview is given of the non-orthogonal configuration interaction (NOCI) implementation in the open-source program GronOR. After pointing out the specifics of NOCI and its extension to ensembles of molecules NOCI-Fragments (NOCI-F), the theoretical foundations of the approaches are described. The introduction of a common molecular orbital basis, the selection of the most contributing determinants pairs, and a massively parallel and GPU-accelerated implementation have made possible the application of NOCI to medium-sized systems as illustrated in a short overview of some of the recent applications.
- Research Organization:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 2224209
- Country of Publication:
- United States
- Language:
- English
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