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

Access to Document

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

Cite this

@inbook{6a789b4fac104fb8adef06e66b3db0b8,

title = "Non-Orthogonal Configuration Interaction for Fragments",

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.",

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",

author = "\{de Graaf\}, Coen and Ria Broer and Straatsma, \{Tjerk P.\}",

year = "2023",

month = jan,

day = "1",

doi = "10.1016/B978-0-12-821978-2.00056-8",

language = "English",

volume = "1",

pages = "V1--501--V1--511",

booktitle = "Comprehensive Computational Chemistry, First Edition",

publisher = "Elsevier",

}

TY - CHAP

T1 - Non-Orthogonal Configuration Interaction for Fragments

AU - de Graaf, Coen

AU - Broer, Ria

AU - Straatsma, Tjerk P.

PY - 2023/1/1

Y1 - 2023/1/1

N2 - 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.

AB - 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.

KW - Electronic coupling

KW - Electronic structure

KW - GPU-accelerated

KW - GronOR

KW - Magnetic coupling

KW - Many-electron basis functions

KW - Massively parallel implementation

KW - Multiconfigurational wave function

KW - NOCI

KW - Non-orthogonal configuration interaction

KW - Orbital relaxation

KW - Quantum chemistry

KW - Singlet fission

UR - https://www.scopus.com/pages/publications/85191823390

U2 - 10.1016/B978-0-12-821978-2.00056-8

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

M3 - Chapter

AN - SCOPUS:85191823390

VL - 1

SP - V1-501-V1-511

BT - Comprehensive Computational Chemistry, First Edition

PB - Elsevier

ER -

Non-Orthogonal Configuration Interaction for Fragments

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this