Equation-of-Motion Coupled-Cluster Theory ...
Type de document :
Compte-rendu et recension critique d'ouvrage
DOI :
Titre :
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
Auteur(s) :
Shee, Avijit [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Saue, Trond [Auteur]
Groupe THEO (LCPQ) [GMO]
Visscher, Lucas [Auteur]
Severo Pereira Gomes, Andre [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Physico-Chimie Moléculaire Théorique [PCMT]
Saue, Trond [Auteur]
Groupe THEO (LCPQ) [GMO]
Visscher, Lucas [Auteur]
Severo Pereira Gomes, Andre [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Titre de la revue :
Journal of Chemical Physics
Pagination :
174113
Éditeur :
American Institute of Physics
Date de publication :
2018-11-07
ISSN :
0021-9606
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster (EOMCC) theory for the calculation of ionization potential (IP), electron affinity (EA) and excitation ...
Lire la suite >We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster (EOMCC) theory for the calculation of ionization potential (IP), electron affinity (EA) and excitation energy (EE). In this work we utilize previously developed double group symmetry-based generalized tensor contraction scheme, and also extend it in order to carry out tensor contractions involving non-totally symmetric and odd-ranked tensors. Several approximated spin-free and two-component Hamiltonians can also be accessed in this implementation. We have applied this method to the halogen monoxide (XO, X= Cl, Br, I, At, Ts) species, in order to assess the quality of a few other recent EOMCC implementations, where spin-orbit coupling contribution has been approximated in different degree. Besides, we also have studied various excited states of CH<sub>2</sub>IBr, CH<sub>2</sub>I<sub>2</sub> and I<sub>3</sub><sup>-</sup> (as well as single electron attachment and detachment electronic states of the same species) where comparison has been made with a closely related multi-reference coupled-cluster method, namely Intermediate Hamiltonian Fock Space Coupled-Cluster (IHFSCC) theory.Lire moins >
Lire la suite >We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster (EOMCC) theory for the calculation of ionization potential (IP), electron affinity (EA) and excitation energy (EE). In this work we utilize previously developed double group symmetry-based generalized tensor contraction scheme, and also extend it in order to carry out tensor contractions involving non-totally symmetric and odd-ranked tensors. Several approximated spin-free and two-component Hamiltonians can also be accessed in this implementation. We have applied this method to the halogen monoxide (XO, X= Cl, Br, I, At, Ts) species, in order to assess the quality of a few other recent EOMCC implementations, where spin-orbit coupling contribution has been approximated in different degree. Besides, we also have studied various excited states of CH<sub>2</sub>IBr, CH<sub>2</sub>I<sub>2</sub> and I<sub>3</sub><sup>-</sup> (as well as single electron attachment and detachment electronic states of the same species) where comparison has been made with a closely related multi-reference coupled-cluster method, namely Intermediate Hamiltonian Fock Space Coupled-Cluster (IHFSCC) theory.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Source :
Fichiers
- https://hal.archives-ouvertes.fr/hal-01863470/document
- Accès libre
- Accéder au document
- http://arxiv.org/pdf/1808.08205
- Accès libre
- Accéder au document
- https://hal.archives-ouvertes.fr/hal-01863470/document
- Accès libre
- Accéder au document
- https://hal.archives-ouvertes.fr/hal-01863470/document
- Accès libre
- Accéder au document
- document
- Accès libre
- Accéder au document
- final.pdf
- Accès libre
- Accéder au document
- 1808.08205
- Accès libre
- Accéder au document