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Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics

We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron dynamics in an intense laser field. The method, designated...

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Autores principales: Pathak, Himadri, Sato, Takeshi, Ishikawa, Kenichi L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9513851/
https://www.ncbi.nlm.nih.gov/pubmed/36176891
http://dx.doi.org/10.3389/fchem.2022.982120
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author Pathak, Himadri
Sato, Takeshi
Ishikawa, Kenichi L.
author_facet Pathak, Himadri
Sato, Takeshi
Ishikawa, Kenichi L.
author_sort Pathak, Himadri
collection PubMed
description We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron dynamics in an intense laser field. The method, designated as TD-OCCD(T), is a time-dependent, orbital-optimized extension of the “gold-standard” CCSD(T) method in the ground-state electronic structure theory. The equations of motion for the orbital functions and the coupled-cluster amplitudes are derived based on the real-valued time-dependent variational principle using the fourth-order Lagrangian. The TD-OCCD(T) is size extensive and gauge invariant, and scales as O(N (7)) with respect to the number of active orbitals N. The pilot application of the TD-OCCD(T) method to the strong-field ionization and high-order harmonic generation from a Kr atom is reported in comparison with the results of the previously developed methods, such as the time-dependent complete-active-space self-consistent field (TD-CASSCF), TD-OCC with double and triple excitations (TD-OCCDT), TD-OCC with double excitations (TD-OCCD), and the time-dependent Hartree-Fock (TDHF) methods.
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spelling pubmed-95138512022-09-28 Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics Pathak, Himadri Sato, Takeshi Ishikawa, Kenichi L. Front Chem Chemistry We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron dynamics in an intense laser field. The method, designated as TD-OCCD(T), is a time-dependent, orbital-optimized extension of the “gold-standard” CCSD(T) method in the ground-state electronic structure theory. The equations of motion for the orbital functions and the coupled-cluster amplitudes are derived based on the real-valued time-dependent variational principle using the fourth-order Lagrangian. The TD-OCCD(T) is size extensive and gauge invariant, and scales as O(N (7)) with respect to the number of active orbitals N. The pilot application of the TD-OCCD(T) method to the strong-field ionization and high-order harmonic generation from a Kr atom is reported in comparison with the results of the previously developed methods, such as the time-dependent complete-active-space self-consistent field (TD-CASSCF), TD-OCC with double and triple excitations (TD-OCCDT), TD-OCC with double excitations (TD-OCCD), and the time-dependent Hartree-Fock (TDHF) methods. Frontiers Media S.A. 2022-09-13 /pmc/articles/PMC9513851/ /pubmed/36176891 http://dx.doi.org/10.3389/fchem.2022.982120 Text en Copyright © 2022 Pathak, Sato and Ishikawa. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Chemistry
Pathak, Himadri
Sato, Takeshi
Ishikawa, Kenichi L.
Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics
title Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics
title_full Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics
title_fullStr Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics
title_full_unstemmed Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics
title_short Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics
title_sort time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9513851/
https://www.ncbi.nlm.nih.gov/pubmed/36176891
http://dx.doi.org/10.3389/fchem.2022.982120
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