Non-Orthogonal Configuration Interaction for Fragments

Coen de Graaf; Ria Broer; Tjerk P. Straatsma

doi:10.1016/B978-0-12-821978-2.00056-8

Non-Orthogonal Configuration Interaction for Fragments

Coen de Graaf, Ria Broer, Tjerk P. Straatsma

National Center for Computational Scienc

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

Abstract

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.

Original language	English
Title of host publication	Comprehensive Computational Chemistry, First Edition
Subtitle of host publication	Volume 1-4
Publisher	Elsevier
Pages	V1-501-V1-511
Volume	1
ISBN (Electronic)	9780128219782
DOIs	https://doi.org/10.1016/B978-0-12-821978-2.00056-8
State	Published - Jan 1 2023

Keywords

Electronic coupling
Electronic structure
GPU-accelerated
GronOR
Magnetic coupling
Many-electron basis functions
Massively parallel implementation
Multiconfigurational wave function
NOCI
Non-orthogonal configuration interaction
Orbital relaxation
Quantum chemistry
Singlet fission

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10.1016/B978-0-12-821978-2.00056-8

Cite this

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abstract = "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.",

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AU - Broer, Ria

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KW - Many-electron basis functions

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BT - Comprehensive Computational Chemistry, First Edition

PB - Elsevier

ER -

Non-Orthogonal Configuration Interaction for Fragments

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Keywords

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