Generalized Coupled Cluster Theory for Ground and Excited State Intersections DOI Creative Commons

F Rossi,

Eirik F. Kjønstad, Sara Angelico

и другие.

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 568 - 578

Опубликована: Янв. 7, 2025

Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of same symmetry. This limitation has restricted practical application an otherwise highly accurate electronic structure model, particularly nonadiabatic dynamics. Recently, intersection problem excited was fully characterized and resolved. However, with ground state remain open challenge, addressing this our objective here. We present a generalized coupled framework that accounts for geometric phase effect avoids bifurcations solutions equations. Several applications are presented demonstrate correct description intersections. also propose how can be used other electronic-structure methods.

Язык: Английский

Generalized Coupled Cluster Theory for Ground and Excited State Intersections DOI Creative Commons

F Rossi,

Eirik F. Kjønstad, Sara Angelico

и другие.

The Journal of Physical Chemistry Letters, Год журнала: 2025, Номер unknown, С. 568 - 578

Опубликована: Янв. 7, 2025

Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of same symmetry. This limitation has restricted practical application an otherwise highly accurate electronic structure model, particularly nonadiabatic dynamics. Recently, intersection problem excited was fully characterized and resolved. However, with ground state remain open challenge, addressing this our objective here. We present a generalized coupled framework that accounts for geometric phase effect avoids bifurcations solutions equations. Several applications are presented demonstrate correct description intersections. also propose how can be used other electronic-structure methods.

Язык: Английский

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