Scalable and Predictive Spectra of Correlated Molecules with Moment Truncated Iterated Perturbation Theory.
J Phys Chem Lett
; 12(31): 7650-7658, 2021 Aug 12.
Article
em En
| MEDLINE
| ID: mdl-34351782
ABSTRACT
A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard density functional theory approaches often giving an inadequate description of excitation energies and gaps. In this work, we expand upon a recently introduced approach that relies on a fully self-consistent many-body perturbation theory coupled to a nonperturbative truncation of the effective dynamics at each step. We show that this yields a low-scaling and accurate method across a diverse benchmark test set that is capable of treating moderate levels of strong correlation effects, and we detail an efficient implementation for applications involving up to â¼1000 orbitals on parallel resources. We then use this method to characterize the spectral properties of the antimalarial drug molecule artemisinin, resolving discrepancies in previous works concerning the active sites of the lowest-energy fundamental excitations of the system.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Phys Chem Lett
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Reino Unido